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ZINC Item

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54421318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 1-(3,4-dihydro-1H-isoquinolin-2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	13.77	-61.51	1	5	1	40	340.476	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	12.01	-28.73	0	5	0	38	339.468	2	↓ MOL2 SDF SMILES Flexibase

54421387

Analogs

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Popular Name: 1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-th 1-[[(2S,6R)-2,6-dimethylmorpholi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.52	8.87	-26.39	0	6	0	48	321.45	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	10.66	-59.01	1	6	1	49	322.458	2	↓ MOL2 SDF SMILES Flexibase

54421390

Analogs

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Popular Name: 1-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-th 1-[[(2R,6R)-2,6-dimethylmorpholi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.52	9.25	-26.41	0	6	0	48	321.45	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	10.63	-57.79	1	6	1	49	322.458	2	↓ MOL2 SDF SMILES Flexibase

54421393

Analogs

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Popular Name: 1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-th 1-[[(2S,6S)-2,6-dimethylmorpholi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.52	9.18	-26.54	0	6	0	48	321.45	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	10.62	-58.11	1	6	1	49	322.458	2	↓ MOL2 SDF SMILES Flexibase

54421532

Analogs

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Popular Name: 1-[(4-benzylpiperazin-1-yl)methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 1-[(4-benzylpiperazin-1-yl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	13.29	-62.16	1	6	1	43	383.545	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	11.02	-26.04	0	6	0	42	382.537	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	12.72	-59.46	1	6	1	43	383.545	4	↓ MOL2 SDF SMILES Flexibase

54421570

Analogs

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Popular Name: 5,6,7-trimethyl-1-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 5,6,7-trimethyl-1-[(4-phenylpipe…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.54	11.93	-27.52	0	6	0	42	368.51	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	13.59	-63.48	1	6	1	43	369.518	3	↓ MOL2 SDF SMILES Flexibase

54421604

Analogs

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Popular Name: 5,6,7-trimethyl-1-[[(3S)-3-methyl-1-piperidyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 5,6,7-trimethyl-1-[[(3S)-3-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	12.15	-56.13	1	5	1	40	306.459	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	10.47	-25.12	0	5	0	38	305.451	2	↓ MOL2 SDF SMILES Flexibase

54421606

Analogs

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Popular Name: 5,6,7-trimethyl-1-[[(3R)-3-methyl-1-piperidyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 5,6,7-trimethyl-1-[[(3R)-3-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	12.15	-56.14	1	5	1	40	306.459	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	10.4	-25.15	0	5	0	38	305.451	2	↓ MOL2 SDF SMILES Flexibase

54421698

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.96	13.17	-64.94	1	7	1	66	364.495	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	11.33	-30.24	0	7	0	65	363.487	5	↓ MOL2 SDF SMILES Flexibase

54422026

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.96	13.1	-58.42	1	7	1	66	364.495	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	11.29	-25.67	0	7	0	65	363.487	5	↓ MOL2 SDF SMILES Flexibase

54422028

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.96	13.07	-59.52	1	7	1	66	364.495	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	10.95	-25.8	0	7	0	65	363.487	5	↓ MOL2 SDF SMILES Flexibase

54422274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6,7-trimethyl-1-[(4-methyl-1-piperidyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 5,6,7-trimethyl-1-[(4-methyl-1-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	12.17	-57.34	1	5	1	40	306.459	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	10.41	-25.54	0	5	0	38	305.451	2	↓ MOL2 SDF SMILES Flexibase

54422339

Analogs

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Popular Name: 5,6,7-trimethyl-1-[[4-(2-pyridyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 5,6,7-trimethyl-1-[[4-(2-pyridyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.64	11.71	-53.18	1	7	1	56	370.506	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	11.41	-26.97	0	7	0	55	369.498	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	13.08	-61.02	1	7	1	56	370.506	3	↓ MOL2 SDF SMILES Flexibase

54422433

Analogs

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Popular Name: 1-[[benzyl(isopropyl)amino]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 1-[[benzyl(isopropyl)amino]methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	13.88	-50.67	1	5	1	40	356.519	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	11.96	-24.75	0	5	0	38	355.511	5	↓ MOL2 SDF SMILES Flexibase

54422508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azocan-1-ylmethyl)-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 1-(azocan-1-ylmethyl)-5,6,7-trim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	12.65	-53.87	1	5	1	40	320.486	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	11.93	-25.58	0	5	0	38	319.478	2	↓ MOL2 SDF SMILES Flexibase

54422641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thi 1-[[4-(4-methoxyphenyl)piperazin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.60	11.22	-28.83	0	7	0	51	398.536	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	12.88	-65.8	1	7	1	52	399.544	4	↓ MOL2 SDF SMILES Flexibase

54424995

Analogs

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Popular Name: 1-[[(4-methoxyphenyl)methyl-methyl-amino]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2- 1-[[(4-methoxyphenyl)methyl-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	12.53	-63.95	1	6	1	49	358.491	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	10.73	-28.43	0	6	0	48	357.483	5	↓ MOL2 SDF SMILES Flexibase

54426632

Analogs

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Popular Name: 1-[[(4-chlorophenyl)methyl-methyl-amino]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-t 1-[[(4-chlorophenyl)methyl-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.03	13.75	-66.34	1	5	1	40	362.91	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	11.96	-28.08	0	5	0	38	361.902	4	↓ MOL2 SDF SMILES Flexibase

54427596

Analogs

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Popular Name: 1-[[(4-fluorophenyl)methyl-methyl-amino]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-t 1-[[(4-fluorophenyl)methyl-methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	13.3	-67.42	1	5	1	40	346.455	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	11.5	-28.92	0	5	0	38	345.447	4	↓ MOL2 SDF SMILES Flexibase

54427649

Analogs

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Popular Name: 1-[[2-(4-chlorophenoxy)ethyl-methyl-amino]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2 1-[[2-(4-chlorophenoxy)ethyl-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	13.58	-62.72	1	6	1	49	392.936	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	11.88	-26.97	0	6	0	48	391.928	6	↓ MOL2 SDF SMILES Flexibase

54429466

Analogs

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Popular Name: 1-[[(5-chloro-2-thienyl)methyl-ethyl-amino]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine- 1-[[(5-chloro-2-thienyl)methyl-e…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	11.15	-27.85	0	5	0	38	381.958	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	13.52	-53.66	1	5	1	40	382.966	5	↓ MOL2 SDF SMILES Flexibase

54429533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[allyl-[(5-chloro-2-thienyl)methyl]amino]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine 1-[[allyl-[(5-chloro-2-thienyl)m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.69	12.21	-26.63	0	5	0	38	393.969	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	13.85	-65.04	1	5	1	40	394.977	6	↓ MOL2 SDF SMILES Flexibase

22775122

Analogs

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Popular Name: 1-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2 1-[[4-[(4-chlorophenyl)methyl]pi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.54	12.43	-66.49	1	6	1	43	403.963	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	12.39	-64.92	1	6	1	43	403.963	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	10.06	-28.93	0	6	0	42	402.955	4	↓ MOL2 SDF SMILES Flexibase

54440556

Analogs

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Popular Name: 1-[[(4-dimethylaminophenyl)methyl-methyl-amino]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimid 1-[[(4-dimethylaminophenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	13.7	-60.71	1	6	1	43	371.534	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	11.79	-27.83	0	6	0	42	370.526	5	↓ MOL2 SDF SMILES Flexibase

54441583

Analogs

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Popular Name: 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimid 1-[[cyclopropyl-[(4-methoxypheny…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	13.84	-60.76	1	6	1	49	384.529	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	12.22	-27.43	0	6	0	48	383.521	6	↓ MOL2 SDF SMILES Flexibase

54442248

Analogs

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Popular Name: 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine- 1-[[(2S)-2-(4-ethoxyphenyl)pyrro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	14.39	-51.97	1	6	1	49	398.556	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	12.6	-23.54	0	6	0	48	397.548	5	↓ MOL2 SDF SMILES Flexibase

54442252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine- 1-[[(2R)-2-(4-ethoxyphenyl)pyrro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	14.3	-49.57	1	6	1	49	398.556	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	12.37	-21.99	0	6	0	48	397.548	5	↓ MOL2 SDF SMILES Flexibase

54443585

Analogs

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Popular Name: 5,6,7-trimethyl-1-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-[1,2,4]triazolo[1,5-a]pyrimid 5,6,7-trimethyl-1-[[methyl-[(1-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	14.46	-70.31	1	7	1	57	394.528	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	12.75	-34.03	0	7	0	56	393.52	5	↓ MOL2 SDF SMILES Flexibase

54443846

Analogs

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Popular Name: 1-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thi 1-[[4-(2-hydroxyphenyl)piperazin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.27	9.5	-26.46	1	7	0	62	384.509	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	11.25	-59.91	2	7	1	63	385.517	3	↓ MOL2 SDF SMILES Flexibase

54448455

Analogs

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Popular Name: 5,6,7-trimethyl-1-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-[1,2,4]triazolo[1,5-a]py 5,6,7-trimethyl-1-[[methyl-[[2-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.20	13.6	-23.85	0	5	0	38	395.454	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	13.91	-49.71	1	5	1	40	396.462	5	↓ MOL2 SDF SMILES Flexibase

54453659

Analogs

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Popular Name: 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thi 1-(1,4-dioxa-8-azaspiro[4.5]deca…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.23	10.43	-59.39	1	7	1	58	350.468	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.23	8.75	-28.18	0	7	0	57	349.46	2	↓ MOL2 SDF SMILES Flexibase

54453944

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3,4-difluorophenyl)methyl-methyl-amino]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine 1-[[(3,4-difluorophenyl)methyl-m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	13.41	-70.41	1	5	1	40	364.445	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	11.62	-29.1	0	5	0	38	363.437	4	↓ MOL2 SDF SMILES Flexibase

54454203

Analogs

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Popular Name: 1-[[cyclopropyl(isopentyl)amino]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 1-[[cyclopropyl(isopentyl)amino]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.97	13.79	-56.8	1	5	1	40	334.513	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	11.14	-23.67	0	5	0	38	333.505	6	↓ MOL2 SDF SMILES Flexibase

54454328

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[cyclopropyl(2-thienylmethyl)amino]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thi 1-[[cyclopropyl(2-thienylmethyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	13.36	-59.11	1	5	1	40	360.532	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	11.48	-26.39	0	5	0	38	359.524	5	↓ MOL2 SDF SMILES Flexibase

58529359

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[cyclopropyl-[(3-fluorophenyl)methyl]amino]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidi 1-[[cyclopropyl-[(3-fluorophenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.86	14.19	-61.92	1	5	1	40	372.493	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	12.65	-24.78	0	5	0	38	371.485	5	↓ MOL2 SDF SMILES Flexibase

58529634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[cyclopropyl-[(3-fluorophenyl)methyl]amino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine- 1-[[cyclopropyl-[(3-fluorophenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.48	13.79	-63.57	1	5	1	40	358.466	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	12.23	-26.59	0	5	0	38	357.458	5	↓ MOL2 SDF SMILES Flexibase

58539193

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimi 1-[(8-fluoro-6-methyl-3,4-dihydr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.30	11.65	-32.07	0	5	0	38	357.458	2	↓ MOL2 SDF SMILES Flexibase

58539881

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]py 1-[[(2S)-2-[(2-methoxyphenyl)met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	14.1	-55.85	1	6	1	49	398.556	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	13.23	-27.22	0	6	0	48	397.548	5	↓ MOL2 SDF SMILES Flexibase

58540694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[(3-methoxy-4-methylsulfanyl-phenyl)methyl-methyl-amino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5- 1-[[(3-methoxy-4-methylsulfanyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	13.21	-70.15	1	6	1	49	390.558	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	11.24	-31.98	0	6	0	48	389.55	6	↓ MOL2 SDF SMILES Flexibase

14223841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(benzyl-(2,2,2-trifluoroethyl)amino)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thion 1-[(benzyl-(2,2,2-trifluoroethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.90	11.2	-22.99	0	5	0	38	381.427	6	↓ MOL2 SDF SMILES Flexibase

14230999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimid 1-[[4-(2,5-dimethoxyphenyl)sulfo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.42	7.13	-40.14	0	10	0	94	478.6	6	↓ MOL2 SDF SMILES Flexibase

14231913

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidi 1-[[4-(2,5-difluorophenyl)sulfon…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	7.98	-33.19	0	8	0	76	454.528	4	↓ MOL2 SDF SMILES Flexibase

14249945

Analogs

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Popular Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]py 1-[[4-(3,4-dihydro-2H-1,5-benzod…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.49	7.69	-36.41	0	10	0	94	462.557	4	↓ MOL2 SDF SMILES Flexibase

52569211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,7-dimethyl-1-[(4-phenylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 5,7-dimethyl-1-[(4-phenylpiperaz…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.16	11.48	-28.57	0	6	0	42	354.483	3	↓ MOL2 SDF SMILES Flexibase

52569283

Analogs

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Popular Name: 1-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 1-[[4-(4-fluorophenyl)piperazin-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.33	11.54	-29.68	0	6	0	42	372.473	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	13.21	-69.45	1	6	1	43	373.481	3	↓ MOL2 SDF SMILES Flexibase

52569299

Analogs

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Popular Name: 1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 1-[[4-(3-chlorophenyl)piperazin-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	11.99	-30.01	0	6	0	42	388.928	3	↓ MOL2 SDF SMILES Flexibase

52569336

Analogs

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Popular Name: 5,7-dimethyl-1-[[4-(2-pyridyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 5,7-dimethyl-1-[[4-(2-pyridyl)pi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	11.28	-54.29	1	7	1	56	356.479	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.26	10.96	-28.02	0	7	0	55	355.471	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	12.65	-62.69	1	7	1	56	356.479	3	↓ MOL2 SDF SMILES Flexibase

52569388

Analogs

8061782

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(azocan-1-ylmethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 1-(azocan-1-ylmethyl)-5,7-dimeth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.49	12.19	-55.57	1	5	1	40	306.459	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	11.5	-26.3	0	5	0	38	305.451	2	↓ MOL2 SDF SMILES Flexibase

16878159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,7-dimethyl-1-[[methyl-[[4-(1-piperidyl)phenyl]methyl]amino]methyl]-[1,2,4]triazolo[1,5-a]pyrimidin 5,7-dimethyl-1-[[methyl-[[4-(1-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.98	13.88	-62.05	1	6	1	43	397.572	5	↓ MOL2 SDF SMILES Flexibase

69062106

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6,7-trimethyl-1-[[methyl(propyl)amino]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 5,6,7-trimethyl-1-[[methyl(propy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.83	11.09	-57.72	1	5	1	40	280.421	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	8.82	-24.85	0	5	0	38	279.413	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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