ZINC 12

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)	0.95	5.62	-92.33	3	5	2	52	239.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.95	4.16	-43.05	2	5	1	47	238.359	6	↓ MOL2 SDF SMILES Flexibase

52375158

Analogs

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Popular Name: 1-[1-[2-[(2S)-2-ethylpyrrolidin-1-yl]ethyl]triazol-4-yl]-N-methyl-methanamine 1-[1-[2-[(2S)-2-ethylpyrrolidin-…

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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)	0.95	5.12	-94.17	3	5	2	52	239.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.95	3.67	-44.96	2	5	1	47	238.359	6	↓ MOL2 SDF SMILES Flexibase

52375160

Analogs

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Popular Name: N-[[1-[2-[(2R)-2-ethylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]ethanamine N-[[1-[2-[(2R)-2-ethylpyrrolidin…

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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	6.47	-92.12	3	5	2	52	253.394	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	5.1	-42.81	2	5	1	47	252.386	7	↓ MOL2 SDF SMILES Flexibase

52375163

Analogs

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Popular Name: N-[[1-[2-[(2S)-2-ethylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]ethanamine N-[[1-[2-[(2S)-2-ethylpyrrolidin…

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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	5.98	-93.97	3	5	2	52	253.394	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	4.6	-44.67	2	5	1	47	252.386	7	↓ MOL2 SDF SMILES Flexibase

52375164

Analogs

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Popular Name: N-[[1-[2-[(2S)-2-ethylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-1-amine N-[[1-[2-[(2S)-2-ethylpyrrolidin…

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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	6.73	-95.18	3	5	2	52	267.421	8	↓ MOL2 SDF SMILES Flexibase

52375166

Analogs

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Popular Name: N-[[1-[2-[(2R)-2-ethylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-1-amine N-[[1-[2-[(2R)-2-ethylpyrrolidin…

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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	7.24	-93.48	3	5	2	52	267.421	8	↓ MOL2 SDF SMILES Flexibase

52375168

Analogs

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Popular Name: N-[[1-[2-[(2R)-2-ethylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-2-amine N-[[1-[2-[(2R)-2-ethylpyrrolidin…

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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)	1.62	7	-90.63	3	5	2	52	267.421	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	5.79	-42.6	2	5	1	47	266.413	7	↓ MOL2 SDF SMILES Flexibase

52375170

Analogs

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Popular Name: N-[[1-[2-[(2S)-2-ethylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-2-amine N-[[1-[2-[(2S)-2-ethylpyrrolidin…

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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)	1.62	6.49	-92.43	3	5	2	52	267.421	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	5.3	-44.45	2	5	1	47	266.413	7	↓ MOL2 SDF SMILES Flexibase

52375176

Analogs

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Popular Name: N-[[1-[2-[(2R)-2-ethylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]-2-methyl-propan-2-amine N-[[1-[2-[(2R)-2-ethylpyrrolidin…

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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)	2.13	7.41	-89.74	3	5	2	52	281.448	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	6.17	-42.41	2	5	1	47	280.44	7	↓ MOL2 SDF SMILES Flexibase

52375178

Analogs

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Popular Name: N-[[1-[2-[(2S)-2-ethylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]-2-methyl-propan-2-amine N-[[1-[2-[(2S)-2-ethylpyrrolidin…

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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)	2.13	6.92	-91.6	3	5	2	52	281.448	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	5.69	-44.3	2	5	1	47	280.44	7	↓ MOL2 SDF SMILES Flexibase

52375180

Analogs

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Popular Name: N-[[1-[2-[(2R)-2-ethylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]-2-methyl-propan-1-amine N-[[1-[2-[(2R)-2-ethylpyrrolidin…

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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)	2.07	7.91	-93.95	3	5	2	52	281.448	8	↓ MOL2 SDF SMILES Flexibase

52375182

Analogs

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Popular Name: N-[[1-[2-[(2S)-2-ethylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]-2-methyl-propan-1-amine N-[[1-[2-[(2S)-2-ethylpyrrolidin…

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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)	2.07	7.42	-95.8	3	5	2	52	281.448	8	↓ MOL2 SDF SMILES Flexibase

52375198

Analogs

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Popular Name: [1-[2-[(2R)-2-ethylpyrrolidin-1-yl]ethyl]triazol-4-yl]methanamine [1-[2-[(2R)-2-ethylpyrrolidin-1-…

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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)	0.57	3.74	-96.98	4	5	2	63	225.34	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	3.33	-43.28	3	5	1	61	224.332	5	↓ MOL2 SDF SMILES Flexibase

52375200

Analogs

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Popular Name: [1-[2-[(2S)-2-ethylpyrrolidin-1-yl]ethyl]triazol-4-yl]methanamine [1-[2-[(2S)-2-ethylpyrrolidin-1-…

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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)	0.57	3.75	-97.67	4	5	2	63	225.34	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	3.35	-43.69	3	5	1	61	224.332	5	↓ MOL2 SDF SMILES Flexibase

52375914

Analogs

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Popular Name: N-methyl-1-[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methanamine N-methyl-1-[1-[2-[(2R)-2-methylp…

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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)	0.41	4.84	-92.13	3	5	2	52	225.34	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	3.39	-43.06	2	5	1	47	224.332	5	↓ MOL2 SDF SMILES Flexibase

52375916

Analogs

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Popular Name: N-methyl-1-[1-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methanamine N-methyl-1-[1-[2-[(2S)-2-methylp…

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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)	0.41	4.48	-93.22	3	5	2	52	225.34	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	3.03	-44.3	2	5	1	47	224.332	5	↓ MOL2 SDF SMILES Flexibase

52375918

Analogs

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Popular Name: N-[[1-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]ethanamine N-[[1-[2-[(2S)-2-methylpyrrolidi…

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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)	0.79	5.33	-93	3	5	2	52	239.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	3.95	-42.07	2	5	1	47	238.359	6	↓ MOL2 SDF SMILES Flexibase

52375920

Analogs

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Popular Name: N-[[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]ethanamine N-[[1-[2-[(2R)-2-methylpyrrolidi…

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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)	0.79	5.62	-92.32	3	5	2	52	239.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	4.24	-41.18	2	5	1	47	238.359	6	↓ MOL2 SDF SMILES Flexibase

52375922

Analogs

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Popular Name: N-[[1-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-1-amine N-[[1-[2-[(2S)-2-methylpyrrolidi…

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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)	1.29	6.08	-94.29	3	5	2	52	253.394	7	↓ MOL2 SDF SMILES Flexibase

52375923

Analogs

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Popular Name: N-[[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-1-amine N-[[1-[2-[(2R)-2-methylpyrrolidi…

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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)	1.29	6.37	-93.52	3	5	2	52	253.394	7	↓ MOL2 SDF SMILES Flexibase

52375925

Analogs

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Popular Name: N-[[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-2-amine N-[[1-[2-[(2R)-2-methylpyrrolidi…

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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)	1.09	6.21	-91.34	3	5	2	52	253.394	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	5.03	-42.6	2	5	1	47	252.386	6	↓ MOL2 SDF SMILES Flexibase

52375926

Analogs

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Popular Name: N-[[1-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-2-amine N-[[1-[2-[(2S)-2-methylpyrrolidi…

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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)	1.09	5.85	-92.33	3	5	2	52	253.394	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	4.67	-43.89	2	5	1	47	252.386	6	↓ MOL2 SDF SMILES Flexibase

52375930

Analogs

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Popular Name: 2-methyl-N-[[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-2-amine 2-methyl-N-[[1-[2-[(2R)-2-methyl…

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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)	1.60	6.63	-89.65	3	5	2	52	267.421	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	5.41	-42.43	2	5	1	47	266.413	6	↓ MOL2 SDF SMILES Flexibase

52375931

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Popular Name: 2-methyl-N-[[1-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-2-amine 2-methyl-N-[[1-[2-[(2S)-2-methyl…

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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)	1.60	6.27	-90.71	3	5	2	52	267.421	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	5.05	-43.77	2	5	1	47	266.413	6	↓ MOL2 SDF SMILES Flexibase

52375932

Analogs

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Popular Name: 2-methyl-N-[[1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-1-amine 2-methyl-N-[[1-[2-[(2R)-2-methyl…

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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)	1.54	7.15	-93.75	3	5	2	52	267.421	7	↓ MOL2 SDF SMILES Flexibase

52375934

Analogs

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Popular Name: 2-methyl-N-[[1-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-1-amine 2-methyl-N-[[1-[2-[(2S)-2-methyl…

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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)	1.54	6.79	-94.83	3	5	2	52	267.421	7	↓ MOL2 SDF SMILES Flexibase

52375949

Analogs

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Popular Name: [1-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methanamine [1-[2-[(2R)-2-methylpyrrolidin-1…

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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)	0.04	2.97	-96.8	4	5	2	63	211.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.04	2.57	-41.13	3	5	1	61	210.305	4	↓ MOL2 SDF SMILES Flexibase

52375951

Analogs

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Popular Name: [1-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methanamine [1-[2-[(2S)-2-methylpyrrolidin-1…

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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)	0.04	2.61	-97.82	4	5	2	63	211.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.04	2.21	-42.37	3	5	1	61	210.305	4	↓ MOL2 SDF SMILES Flexibase

52377435

Analogs

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Popular Name: N-methyl-1-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methanamine N-methyl-1-[1-(2-pyrrolidin-1-yl…

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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)	0.08	4.2	-93.75	3	5	2	52	211.313	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.08	2.75	-42.75	2	5	1	47	210.305	5	↓ MOL2 SDF SMILES Flexibase

52377437

Analogs

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Popular Name: N-[[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methyl]ethanamine N-[[1-(2-pyrrolidin-1-ylethyl)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)	0.46	5.06	-93.54	3	5	2	52	225.34	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.46	3.68	-42.57	2	5	1	47	224.332	6	↓ MOL2 SDF SMILES Flexibase

52484500

Analogs

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Popular Name: N-methyl-1-[1-[2-[(3R)-3-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methanamine N-methyl-1-[1-[2-[(3R)-3-methylp…

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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)	0.56	4.81	-94.4	3	5	2	52	225.34	5	↓ MOL2 SDF SMILES Flexibase

52484501

Analogs

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Popular Name: N-methyl-1-[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methanamine N-methyl-1-[1-[2-[(3S)-3-methylp…

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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)	0.56	4.83	-94.65	3	5	2	52	225.34	5	↓ MOL2 SDF SMILES Flexibase

52484502

Analogs

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Popular Name: N-[[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]ethanamine N-[[1-[2-[(3S)-3-methylpyrrolidi…

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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)	0.94	5.67	-94.19	3	5	2	52	239.367	6	↓ MOL2 SDF SMILES Flexibase

52484503

Analogs

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Popular Name: N-[[1-[2-[(3R)-3-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]ethanamine N-[[1-[2-[(3R)-3-methylpyrrolidi…

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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)	0.94	5.63	-94.76	3	5	2	52	239.367	6	↓ MOL2 SDF SMILES Flexibase

52484504

Analogs

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Popular Name: N-[[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-1-amine N-[[1-[2-[(3S)-3-methylpyrrolidi…

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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)	1.44	6.42	-95.44	3	5	2	52	253.394	7	↓ MOL2 SDF SMILES Flexibase

52484505

Analogs

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Popular Name: N-[[1-[2-[(3R)-3-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-1-amine N-[[1-[2-[(3R)-3-methylpyrrolidi…

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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)	1.44	6.38	-96	3	5	2	52	253.394	7	↓ MOL2 SDF SMILES Flexibase

52484506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[(3R)-3-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-2-amine N-[[1-[2-[(3R)-3-methylpyrrolidi…

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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	6.18	-92.71	3	5	2	52	253.394	6	↓ MOL2 SDF SMILES Flexibase

52484507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-2-amine N-[[1-[2-[(3S)-3-methylpyrrolidi…

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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	6.21	-92.92	3	5	2	52	253.394	6	↓ MOL2 SDF SMILES Flexibase

52484510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[1-[2-[(3R)-3-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-2-amine 2-methyl-N-[[1-[2-[(3R)-3-methyl…

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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)	1.75	6.62	-91.96	3	5	2	52	267.421	6	↓ MOL2 SDF SMILES Flexibase

52484511

Analogs

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Popular Name: 2-methyl-N-[[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-2-amine 2-methyl-N-[[1-[2-[(3S)-3-methyl…

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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)	1.75	6.64	-92.18	3	5	2	52	267.421	6	↓ MOL2 SDF SMILES Flexibase

52484512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[1-[2-[(3R)-3-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-1-amine 2-methyl-N-[[1-[2-[(3R)-3-methyl…

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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)	1.68	7.11	-95.63	3	5	2	52	267.421	7	↓ MOL2 SDF SMILES Flexibase

52484513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methyl]propan-1-amine 2-methyl-N-[[1-[2-[(3S)-3-methyl…

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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)	1.68	7.13	-95.85	3	5	2	52	267.421	7	↓ MOL2 SDF SMILES Flexibase

52484522

Analogs

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Popular Name: [1-[2-[(3R)-3-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methanamine [1-[2-[(3R)-3-methylpyrrolidin-1…

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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)	0.18	2.88	-99.46	4	5	2	63	211.313	4	↓ MOL2 SDF SMILES Flexibase

52484523

Analogs

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Popular Name: [1-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]triazol-4-yl]methanamine [1-[2-[(3S)-3-methylpyrrolidin-1…

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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)	0.18	2.95	-99.3	4	5	2	63	211.313	4	↓ MOL2 SDF SMILES Flexibase

62966222

Analogs

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Popular Name: 1-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]triazole-4-carboxylic 1-[2-[(3R)-3-(dimethylamino)pyrr…

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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)	-0.16	3.4	-73.44	1	7	0	79	253.306	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.16	1	-49.08	0	7	-1	77	252.298	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.16	5.88	-134.85	2	7	1	80	254.314	5	↓ MOL2 SDF SMILES Flexibase

62966223

Analogs

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Popular Name: 1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]triazole-4-carboxylic 1-[2-[(3S)-3-(dimethylamino)pyrr…

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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)	-0.16	3.46	-73.12	1	7	0	79	253.306	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.16	1.07	-49.14	0	7	-1	77	252.298	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.16	5.83	-133.63	2	7	1	80	254.314	5	↓ MOL2 SDF SMILES Flexibase

62966314

Analogs

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Popular Name: 1-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]ethyl]triazole-4-carboxylic 1-[2-[(3R)-3-(diethylamino)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)	0.60	4.52	-70.29	1	7	0	79	281.36	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	2.39	-48.74	0	7	-1	77	280.352	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.60	6.85	-132.77	2	7	1	80	282.368	7	↓ MOL2 SDF SMILES Flexibase

62966315

Analogs

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Popular Name: 1-[2-[(3S)-3-(diethylamino)pyrrolidin-1-yl]ethyl]triazole-4-carboxylic 1-[2-[(3S)-3-(diethylamino)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)	0.60	4.48	-70.67	1	7	0	79	281.36	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	2.3	-48.88	0	7	-1	77	280.352	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.60	6.89	-132.95	2	7	1	80	282.368	7	↓ MOL2 SDF SMILES Flexibase

62971749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N,N-dimethyl-1-[2-[4-(methylaminomethyl)triazol-1-yl]ethyl]pyrrolidin-3-amine (3S)-N,N-dimethyl-1-[2-[4-(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)	-0.17	2.87	-84.81	3	6	2	55	254.382	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.17	0.48	-43.55	2	6	1	54	253.374	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.17	5.31	-176.58	4	6	3	56	255.39	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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