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ZINC Item

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52879293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-phenyl-1-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethanamine (1R)-1-phenyl-1-([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)	1.38	5.06	-55.49	3	5	1	71	240.29	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	4.81	-9.67	2	5	0	69	239.282	2	↓ MOL2 SDF SMILES Flexibase

52879295

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-phenyl-1-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethanamine (1S)-1-phenyl-1-([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)	1.38	5.21	-55.83	3	5	1	71	240.29	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	4.99	-10.12	2	5	0	69	239.282	2	↓ MOL2 SDF SMILES Flexibase

36329220

Analogs

35452351

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-methoxy-4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)aniline 2-chloro-5-methoxy-4-([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)	2.05	4.42	-12.54	2	6	0	78	275.699	2	↓ MOL2 SDF SMILES Flexibase

36864990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)pentan-2-amine (2S)-2-([1,2,4]triazolo[4,3-a]py…

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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)	1.22	3.49	-52.47	3	5	1	71	206.273	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	3.29	-9.07	2	5	0	69	205.265	3	↓ MOL2 SDF SMILES Flexibase

36864991

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)pentan-2-amine (2R)-2-([1,2,4]triazolo[4,3-a]py…

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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)	1.22	3.54	-52.87	3	5	1	71	206.273	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	3.25	-8.65	2	5	0	69	205.265	3	↓ MOL2 SDF SMILES Flexibase

61448487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)benzoic 2-([1,2,4]triazolo[4,3-a]pyrazin…

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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)	1.50	6.95	-63.33	0	6	-1	83	239.214	2	↓ MOL2 SDF SMILES Flexibase

61448491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexanecarboxylic (1S,2R)-2-([1,2,4]triazolo[4,3-a…

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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)	0.97	7.16	-58.03	0	6	-1	83	245.262	2	↓ MOL2 SDF SMILES Flexibase

61448494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexanecarboxylic (1S,2S)-2-([1,2,4]triazolo[4,3-a…

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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)	0.97	6.81	-50.36	0	6	-1	83	245.262	2	↓ MOL2 SDF SMILES Flexibase

61448498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexanecarboxylic (1R,2R)-2-([1,2,4]triazolo[4,3-a…

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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)	0.97	7.1	-52.71	0	6	-1	83	245.262	2	↓ MOL2 SDF SMILES Flexibase

61448502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohexanecarboxylic (1R,2S)-2-([1,2,4]triazolo[4,3-a…

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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)	0.97	7.14	-61	0	6	-1	83	245.262	2	↓ MOL2 SDF SMILES Flexibase

61448506

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-6-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohex-3-ene-1-carboxylic (1S,6R)-6-([1,2,4]triazolo[4,3-a…

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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)	0.48	7.33	-56.48	0	6	-1	83	243.246	2	↓ MOL2 SDF SMILES Flexibase

61448508

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-6-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohex-3-ene-1-carboxylic (1S,6S)-6-([1,2,4]triazolo[4,3-a…

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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)	0.48	6.63	-50.27	0	6	-1	83	243.246	2	↓ MOL2 SDF SMILES Flexibase

61448510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6R)-6-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohex-3-ene-1-carboxylic (1R,6R)-6-([1,2,4]triazolo[4,3-a…

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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)	0.48	6.93	-52.69	0	6	-1	83	243.246	2	↓ MOL2 SDF SMILES Flexibase

61448513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-6-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclohex-3-ene-1-carboxylic (1R,6S)-6-([1,2,4]triazolo[4,3-a…

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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)	0.48	7.17	-59.34	0	6	-1	83	243.246	2	↓ MOL2 SDF SMILES Flexibase

61448517

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)propanoic 3-([1,2,4]triazolo[4,3-a]pyrazin…

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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)	-0.34	5.17	-45.82	0	6	-1	83	191.17	3	↓ MOL2 SDF SMILES Flexibase

61448519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)butanoic 4-([1,2,4]triazolo[4,3-a]pyrazin…

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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)	-0.06	5.95	-51.12	0	6	-1	83	205.197	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.06	3.98	-17.19	1	6	0	80	206.205	4	↓ MOL2 SDF SMILES Flexibase

61448522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-([1,2,4]triazolo[4,3-a]pyrazin-3-ylmethyl)cyclopentanecarboxylic 1-([1,2,4]triazolo[4,3-a]pyrazin…

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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)	0.88	7.07	-61.47	0	6	-1	83	245.262	3	↓ MOL2 SDF SMILES Flexibase

61448526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-2-phenyl-3-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)propanoic (2R)-2-methyl-2-phenyl-3-([1,2,4…

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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	8.56	-61.26	0	6	-1	83	281.295	4	↓ MOL2 SDF SMILES Flexibase

61448528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-2-phenyl-3-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)propanoic (2S)-2-methyl-2-phenyl-3-([1,2,4…

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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	8.48	-47.11	0	6	-1	83	281.295	4	↓ MOL2 SDF SMILES Flexibase

61448530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2,3-dimethyl-2-([1,2,4]triazolo[4,3-a]pyrazin-3-ylmethyl)butanoic (2R)-2,3-dimethyl-2-([1,2,4]tria…

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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)	1.13	6.66	-58.42	0	6	-1	83	247.278	4	↓ MOL2 SDF SMILES Flexibase

61448533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2,3-dimethyl-2-([1,2,4]triazolo[4,3-a]pyrazin-3-ylmethyl)butanoic (2S)-2,3-dimethyl-2-([1,2,4]tria…

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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)	1.13	6.64	-43.92	0	6	-1	83	247.278	4	↓ MOL2 SDF SMILES Flexibase

61448537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrazin-3-ylmethyl)butanoic 2-ethyl-2-([1,2,4]triazolo[4,3-a…

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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)	1.22	6.83	-45.16	0	6	-1	83	247.278	5	↓ MOL2 SDF SMILES Flexibase

61448539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-([1,2,4]triazolo[4,3-a]pyrazin-3-ylmethyl)cycloheptanecarboxylic 1-([1,2,4]triazolo[4,3-a]pyrazin…

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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)	1.89	7.54	-52.45	0	6	-1	83	273.316	3	↓ MOL2 SDF SMILES Flexibase

61448542

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-([1,2,4]triazolo[4,3-a]pyrazin-3-ylmethyl)cyclohexanecarboxylic 1-([1,2,4]triazolo[4,3-a]pyrazin…

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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)	1.38	7.33	-45	0	6	-1	83	259.289	3	↓ MOL2 SDF SMILES Flexibase

61448547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)pentanoic 5-([1,2,4]triazolo[4,3-a]pyrazin…

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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)	0.44	6.73	-49.44	0	6	-1	83	219.224	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.44	4.76	-14.47	1	6	0	80	220.232	5	↓ MOL2 SDF SMILES Flexibase

61448550

Analogs

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Popular Name: 2-[1-([1,2,4]triazolo[4,3-a]pyrazin-3-ylmethyl)cyclohexyl]acetic 2-[1-([1,2,4]triazolo[4,3-a]pyra…

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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)	1.65	7.81	-38.97	0	6	-1	83	273.316	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	5.83	-8.92	1	6	0	80	274.324	4	↓ MOL2 SDF SMILES Flexibase

61448553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclopropanecarboxylic (1S,2R)-2-([1,2,4]triazolo[4,3-a…

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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)	-0.20	5.56	-58.69	0	6	-1	83	203.181	2	↓ MOL2 SDF SMILES Flexibase

61448557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclopropanecarboxylic (1S,2S)-2-([1,2,4]triazolo[4,3-a…

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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)	-0.20	6	-45.88	0	6	-1	83	203.181	2	↓ MOL2 SDF SMILES Flexibase

61448559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclopropanecarboxylic (1R,2R)-2-([1,2,4]triazolo[4,3-a…

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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)	-0.20	6.01	-46.46	0	6	-1	83	203.181	2	↓ MOL2 SDF SMILES Flexibase

61448562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)cyclopropanecarboxylic (1R,2S)-2-([1,2,4]triazolo[4,3-a…

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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)	-0.20	5.94	-58.59	0	6	-1	83	203.181	2	↓ MOL2 SDF SMILES Flexibase

61448565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-([1,2,4]triazolo[4,3-a]pyrazin-3-ylmethyl)cyclopentyl]acetic 2-[1-([1,2,4]triazolo[4,3-a]pyra…

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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)	1.15	7.48	-57.74	0	6	-1	83	259.289	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.15	5.49	-11.48	1	6	0	80	260.297	4	↓ MOL2 SDF SMILES Flexibase

61448568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-([1,2,4]triazolo[4,3-a]pyrazin-3-ylmethoxy)acetic 2-([1,2,4]triazolo[4,3-a]pyrazin…

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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)	-0.83	4.43	-52.61	0	7	-1	92	207.169	4	↓ MOL2 SDF SMILES Flexibase

61448570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetic 2-([1,2,4]triazolo[4,3-a]pyrazin…

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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	4.21	-48.17	0	6	-1	83	177.143	2	↓ MOL2 SDF SMILES Flexibase

62823657

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Popular Name: 5-nitro-2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)aniline 5-nitro-2-([1,2,4]triazolo[4,3-a…

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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)	1.35	4.7	-12.69	2	8	0	115	256.225	2	↓ MOL2 SDF SMILES Flexibase

62824280

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Popular Name: 4-iodo-2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)aniline 4-iodo-2-([1,2,4]triazolo[4,3-a]…

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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	5.72	-8.36	2	5	0	69	337.124	1	↓ MOL2 SDF SMILES Flexibase

62825211

Analogs

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Popular Name: 2,4-dibromo-6-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)aniline 2,4-dibromo-6-([1,2,4]triazolo[4…

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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)	2.94	5.95	-7.36	2	5	0	69	369.02	1	↓ MOL2 SDF SMILES Flexibase

62825861

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dimethyl-6-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)aniline 2,4-dimethyl-6-([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)	2.22	6.06	-9.36	2	5	0	69	239.282	1	↓ MOL2 SDF SMILES Flexibase

62826672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)aniline 2-bromo-6-([1,2,4]triazolo[4,3-a…

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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)	2.18	5.34	-9.54	2	5	0	69	290.124	1	↓ MOL2 SDF SMILES Flexibase

62843153

Analogs

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Popular Name: 3-(4-methyl-4-piperidyl)-[1,2,4]triazolo[4,3-a]pyrazine 3-(4-methyl-4-piperidyl)-[1,2,4]…

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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)	0.40	4.37	-52.6	2	5	1	60	218.284	1	↓ MOL2 SDF SMILES Flexibase

62845558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-propyl-4-piperidyl)-[1,2,4]triazolo[4,3-a]pyrazine 3-(4-propyl-4-piperidyl)-[1,2,4]…

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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)	1.28	5.32	-54.46	2	5	1	60	246.338	3	↓ MOL2 SDF SMILES Flexibase

62845559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-ethyl-4-piperidyl)-[1,2,4]triazolo[4,3-a]pyrazine 3-(4-ethyl-4-piperidyl)-[1,2,4]t…

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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)	0.73	4.56	-53.99	2	5	1	60	232.311	2	↓ MOL2 SDF SMILES Flexibase

62871541

Analogs

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Popular Name: 3-[(3S)-3-methyl-3-piperidyl]-[1,2,4]triazolo[4,3-a]pyrazine 3-[(3S)-3-methyl-3-piperidyl]-[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)	0.40	4.53	-47	2	5	1	60	218.284	1	↓ MOL2 SDF SMILES Flexibase

62871542

Analogs

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Popular Name: 3-[(3R)-3-methyl-3-piperidyl]-[1,2,4]triazolo[4,3-a]pyrazine 3-[(3R)-3-methyl-3-piperidyl]-[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)	0.40	4.53	-47.02	2	5	1	60	218.284	1	↓ MOL2 SDF SMILES Flexibase

62871543

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Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-3-ethyl-3-piperidyl]-[1,2,4]triazolo[4,3-a]pyrazine 3-[(3S)-3-ethyl-3-piperidyl]-[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)	0.73	4.71	-56.12	2	5	1	60	232.311	2	↓ MOL2 SDF SMILES Flexibase

62871544

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Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-3-ethyl-3-piperidyl]-[1,2,4]triazolo[4,3-a]pyrazine 3-[(3R)-3-ethyl-3-piperidyl]-[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)	0.73	4.71	-56	2	5	1	60	232.311	2	↓ MOL2 SDF SMILES Flexibase

62871547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-3-propyl-3-piperidyl]-[1,2,4]triazolo[4,3-a]pyrazine 3-[(3S)-3-propyl-3-piperidyl]-[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)	1.28	5.48	-56.46	2	5	1	60	246.338	3	↓ MOL2 SDF SMILES Flexibase

62871548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-3-propyl-3-piperidyl]-[1,2,4]triazolo[4,3-a]pyrazine 3-[(3R)-3-propyl-3-piperidyl]-[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)	1.28	5.46	-56.36	2	5	1	60	246.338	3	↓ MOL2 SDF SMILES Flexibase

62915456

Analogs

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Popular Name: 3-[(3S)-3-methylpyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyrazine 3-[(3S)-3-methylpyrrolidin-3-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)	0.48	3.95	-48.28	2	5	1	60	204.257	1	↓ MOL2 SDF SMILES Flexibase

62915457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-3-methylpyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyrazine 3-[(3R)-3-methylpyrrolidin-3-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)	0.48	4.07	-46.94	2	5	1	60	204.257	1	↓ MOL2 SDF SMILES Flexibase

62915458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-3-ethylpyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyrazine 3-[(3S)-3-ethylpyrrolidin-3-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)	0.81	4.27	-54.55	2	5	1	60	218.284	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 30204
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 = 30204 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=30204&filter.purchasability=annotated

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": "30204"        

    });
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