ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

19447593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-tert-butyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N,N-diisopropyl-acetamide 2-(5-tert-butyl-3-oxo-[1,2,4]tri…

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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)	3.39	11.19	-15.55	0	7	0	73	383.496	5	↓ MOL2 SDF SMILES Flexibase

19447595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-benzyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N,N-diisopropyl-acetamide 2-(5-benzyl-3-oxo-[1,2,4]triazol…

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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)	3.65	13.62	-15.86	0	7	0	73	417.513	6	↓ MOL2 SDF SMILES Flexibase

19449924

Analogs

12145248

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-tert-butyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-isopropyl-acetamide 2-(5-tert-butyl-3-oxo-[1,2,4]tri…

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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)	2.47	8.32	-17.77	1	7	0	81	341.415	4	↓ MOL2 SDF SMILES Flexibase

19453869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-ethyl]-5-isopropyl-[1,2,4]triazolo[4,5-c]quinazolin- 2-[2-[4-(furan-2-carbonyl)pipera…

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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)	1.56	10.49	-20.88	0	10	0	106	448.483	4	↓ MOL2 SDF SMILES Flexibase

19453871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-dimethyl-2-oxo-benzimidazol-5-yl)-2-(5-isopropyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl) N-(1,3-dimethyl-2-oxo-benzimidaz…

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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)	2.08	11.19	-28.01	1	10	0	108	445.483	4	↓ MOL2 SDF SMILES Flexibase

13267513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-cyclopropyl-2-(4-pyridylmethyl)-[1,2,4]triazolo[4,5-c]quinazolin-3-one 5-cyclopropyl-2-(4-pyridylmethyl…

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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	10.3	-10.73	0	6	0	65	317.352	3	↓ MOL2 SDF SMILES Flexibase

57730973

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-benzylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one 2-[(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)	2.19	11.67	-42.79	1	7	1	60	375.456	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	9.42	-9.6	0	7	0	59	374.448	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	11.88	-38.25	1	7	1	60	375.456	4	↓ MOL2 SDF SMILES Flexibase

57730985

Analogs

12145246

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-(5-isopropyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide N-(cyclopropylmethyl)-2-(5-isopr…

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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	8.94	-16.57	1	7	0	81	339.399	5	↓ MOL2 SDF SMILES Flexibase

57730991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-isopropyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamid N-[2-(3,4-dimethoxyphenyl)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)	2.58	10.36	-22.93	1	9	0	100	449.511	8	↓ MOL2 SDF SMILES Flexibase

57730997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(2S,6R)-2,6-dimethyl-1-piperidyl]-2-oxo-ethyl]-5-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one 2-[2-[(2S,6R)-2,6-dimethyl-1-pip…

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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)	2.46	10.9	-16.02	0	7	0	73	367.453	3	↓ MOL2 SDF SMILES Flexibase

57731000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(2S,6S)-2,6-dimethyl-1-piperidyl]-2-oxo-ethyl]-5-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one 2-[2-[(2S,6S)-2,6-dimethyl-1-pip…

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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)	2.46	11.27	-15.07	0	7	0	73	367.453	3	↓ MOL2 SDF SMILES Flexibase

57731007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(2R,6R)-2,6-dimethyl-1-piperidyl]-2-oxo-ethyl]-5-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one 2-[2-[(2R,6R)-2,6-dimethyl-1-pip…

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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)	2.46	11.28	-15.21	0	7	0	73	367.453	3	↓ MOL2 SDF SMILES Flexibase

57731010

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2-methoxyethyl)acetamide 2-(5-ethyl-3-oxo-[1,2,4]triazolo…

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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)	0.63	6.09	-17.11	1	8	0	91	329.36	6	↓ MOL2 SDF SMILES Flexibase

57731015

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-isopropyl-acetamide 2-(5-ethyl-3-oxo-[1,2,4]triazolo…

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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)	1.32	7.83	-16.71	1	7	0	81	313.361	4	↓ MOL2 SDF SMILES Flexibase

57731018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide N-[2-(3,4-dimethoxyphenyl)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)	2.10	10	-22.64	1	9	0	100	435.484	8	↓ MOL2 SDF SMILES Flexibase

57731024

Analogs

12145250

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(2,2-dimethyl-3-oxo-piperazin-1-yl)-2-oxo-ethyl]-5-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-3-one 2-[2-(2,2-dimethyl-3-oxo-piperaz…

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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)	0.67	7.37	-22.56	1	9	0	102	382.424	3	↓ MOL2 SDF SMILES Flexibase

57731028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-benzyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-cyclopropyl-acetamide 2-(5-benzyl-3-oxo-[1,2,4]triazol…

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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)	2.42	10.84	-16.98	1	7	0	81	373.416	5	↓ MOL2 SDF SMILES Flexibase

57731032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-benzyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-isopropyl-acetamide 2-(5-benzyl-3-oxo-[1,2,4]triazol…

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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)	2.73	10.78	-17.12	1	7	0	81	375.432	5	↓ MOL2 SDF SMILES Flexibase

57731036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxyethyl 2-methoxyethyl

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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	11.77	-15.09	0	8	0	88	392.415	8	↓ MOL2 SDF SMILES Flexibase

57731038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-ethyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide 2-(5-ethyl-3-oxo-[1,2,4]triazolo…

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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)	0.67	8.87	-23.93	1	9	0	102	396.451	7	↓ MOL2 SDF SMILES Flexibase

57731306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-2-[2-[(2S,6R)-2,6-dimethyl-1-piperidyl]-2-oxo-ethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one 8-chloro-2-[2-[(2S,6R)-2,6-dimet…

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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)	2.46	10.44	-14.15	0	7	0	73	373.844	2	↓ MOL2 SDF SMILES Flexibase

57731314

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-2-[2-[(2S,6S)-2,6-dimethyl-1-piperidyl]-2-oxo-ethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one 8-chloro-2-[2-[(2S,6S)-2,6-dimet…

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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)	2.46	10.85	-13.04	0	7	0	73	373.844	2	↓ MOL2 SDF SMILES Flexibase

57731317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-2-[2-[(2R,6R)-2,6-dimethyl-1-piperidyl]-2-oxo-ethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one 8-chloro-2-[2-[(2R,6R)-2,6-dimet…

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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)	2.46	10.87	-13.3	0	7	0	73	373.844	2	↓ MOL2 SDF SMILES Flexibase

57731322

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(azepan-1-yl)-2-oxo-ethyl]-8-chloro-[1,2,4]triazolo[4,3-c]quinazolin-3-one 2-[2-(azepan-1-yl)-2-oxo-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)	2.30	10.68	-14.35	0	7	0	73	359.817	2	↓ MOL2 SDF SMILES Flexibase

57731332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-2-(2-indolin-1-yl-2-oxo-ethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-one 8-chloro-2-(2-indolin-1-yl-2-oxo…

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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)	2.58	11.37	-13.96	0	7	0	73	379.807	2	↓ MOL2 SDF SMILES Flexibase

57731334

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-2-[2-[(3S,5R)-3,5-dimethyl-1-piperidyl]-2-oxo-ethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one 8-chloro-2-[2-[(3S,5R)-3,5-dimet…

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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	10.88	-14.45	0	7	0	73	373.844	2	↓ MOL2 SDF SMILES Flexibase

57731337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-2-[2-[(3S,5S)-3,5-dimethyl-1-piperidyl]-2-oxo-ethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one 8-chloro-2-[2-[(3S,5S)-3,5-dimet…

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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	11.13	-14.8	0	7	0	73	373.844	2	↓ MOL2 SDF SMILES Flexibase

57731340

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-2-[2-[(3R,5R)-3,5-dimethyl-1-piperidyl]-2-oxo-ethyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one 8-chloro-2-[2-[(3R,5R)-3,5-dimet…

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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	11.13	-14.27	0	7	0	73	373.844	2	↓ MOL2 SDF SMILES Flexibase

57731342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(2-methoxyethyl)acetamide 2-(5-cyclopropyl-3-oxo-[1,2,4]tr…

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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)	0.43	6.73	-17.99	1	8	0	91	341.371	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 49870
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 49870 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

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Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "49870"        

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations