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ZINC Item

Suppliers, Protomers, & Similar Substances

32954956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-phenyl-3-[(2R)-2-(4-pyridyl)pyrrolidine-1-carbonyl]-4,5-dihydro-1,2,4-triazin-6-one 1-phenyl-3-[(2R)-2-(4-pyridyl)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)	0.95	7.62	-13.02	1	7	0	78	349.394	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.95	8.06	-43.47	2	7	1	79	350.402	3	↓ MOL2 SDF SMILES Flexibase

32954957

Analogs

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Popular Name: 1-phenyl-3-[(2S)-2-(4-pyridyl)pyrrolidine-1-carbonyl]-4,5-dihydro-1,2,4-triazin-6-one 1-phenyl-3-[(2S)-2-(4-pyridyl)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)	0.95	7.61	-13.26	1	7	0	78	349.394	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.95	8.05	-42.3	2	7	1	79	350.402	3	↓ MOL2 SDF SMILES Flexibase

32955333

Analogs

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Popular Name: N-[2-(isobutylcarbamoyl)phenyl]-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide N-[2-(isobutylcarbamoyl)phenyl]-…

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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)	1.98	6.73	-16.65	3	8	0	103	393.447	6	↓ MOL2 SDF SMILES Flexibase

32955470

Analogs

25859293
25859306

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Popular Name: N-[2-[[(1R)-1-methylpropyl]carbamoyl]phenyl]-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide N-[2-[[(1R)-1-methylpropyl]carba…

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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)	2.06	6.93	-16.7	3	8	0	103	393.447	6	↓ MOL2 SDF SMILES Flexibase

32955471

Analogs

25859293
25859306

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[[(1S)-1-methylpropyl]carbamoyl]phenyl]-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide N-[2-[[(1S)-1-methylpropyl]carba…

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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)	2.06	6.94	-16.69	3	8	0	103	393.447	6	↓ MOL2 SDF SMILES Flexibase

32955514

Analogs

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Popular Name: (5S)-N-[2-(allylcarbamoyl)phenyl]-5-methyl-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide (5S)-N-[2-(allylcarbamoyl)phenyl…

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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	6.34	-16.25	3	8	0	103	391.431	6	↓ MOL2 SDF SMILES Flexibase

32955515

Analogs

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Popular Name: (5R)-N-[2-(allylcarbamoyl)phenyl]-5-methyl-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide (5R)-N-[2-(allylcarbamoyl)phenyl…

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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	6.4	-16.56	3	8	0	103	391.431	6	↓ MOL2 SDF SMILES Flexibase

32955560

Analogs

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Popular Name: N-[2-(allylcarbamoyl)phenyl]-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide N-[2-(allylcarbamoyl)phenyl]-6-o…

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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	5.73	-16.47	3	8	0	103	377.404	6	↓ MOL2 SDF SMILES Flexibase

32955644

Analogs

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Popular Name: 6-oxo-1-phenyl-N-[2-(propylcarbamoyl)phenyl]-4,5-dihydro-1,2,4-triazine-3-carboxamide 6-oxo-1-phenyl-N-[2-(propylcarba…

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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)	1.73	5.97	-17.05	3	8	0	103	379.42	6	↓ MOL2 SDF SMILES Flexibase

26145567

Analogs

26145574

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Popular Name: (5S)-N-(cyclobutylmethyl)-5-methyl-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide (5S)-N-(cyclobutylmethyl)-5-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)	1.38	5.43	-8.63	2	6	0	74	300.362	4	↓ MOL2 SDF SMILES Flexibase

26145574

Analogs

26145567

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-N-(cyclobutylmethyl)-5-methyl-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide (5R)-N-(cyclobutylmethyl)-5-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)	1.38	5.43	-8.66	2	6	0	74	300.362	4	↓ MOL2 SDF SMILES Flexibase

56723441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-methyl-N-(5-methyl-2-pyridyl)-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide (5S)-5-methyl-N-(5-methyl-2-pyri…

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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)	1.59	6.58	-12.66	2	7	0	87	323.356	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	4.83	-49.88	1	7	-1	93	322.348	3	↓ MOL2 SDF SMILES Flexibase

56723442

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-methyl-N-(5-methyl-2-pyridyl)-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide (5R)-5-methyl-N-(5-methyl-2-pyri…

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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)	1.59	6.61	-12.63	2	7	0	87	323.356	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	4.87	-49.82	1	7	-1	93	322.348	3	↓ MOL2 SDF SMILES Flexibase

56872890

Analogs

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Popular Name: (5R)-5-methyl-6-oxo-1-phenyl-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2,4-triazine-3-carboxamide (5R)-5-methyl-6-oxo-1-phenyl-N-(…

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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)	0.69	5.12	-13.72	2	8	0	92	340.387	6	↓ MOL2 SDF SMILES Flexibase

56872891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-methyl-6-oxo-1-phenyl-N-(3-pyrazol-1-ylpropyl)-4,5-dihydro-1,2,4-triazine-3-carboxamide (5S)-5-methyl-6-oxo-1-phenyl-N-(…

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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)	0.69	5.11	-13.55	2	8	0	92	340.387	6	↓ MOL2 SDF SMILES Flexibase

58314854

Analogs

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Popular Name: (5S)-N-cyclopropyl-5-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triaz (5S)-N-cyclopropyl-5-methyl-N-[(…

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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)	0.51	8.37	-43.69	2	8	1	84	367.433	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	9.09	-15.12	1	8	0	83	366.425	5	↓ MOL2 SDF SMILES Flexibase

58329304

Analogs

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Popular Name: (5R)-5-methyl-6-oxo-1-phenyl-N-(6-quinolyl)-4,5-dihydro-1,2,4-triazine-3-carboxamide (5R)-5-methyl-6-oxo-1-phenyl-N-(…

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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)	2.02	6.64	-13.24	2	7	0	87	359.389	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	4.81	-47.8	1	7	-1	93	358.381	3	↓ MOL2 SDF SMILES Flexibase

58349810

Analogs

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Popular Name: (5R)-5-methyl-N-(6-methyl-2-pyridyl)-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide (5R)-5-methyl-N-(6-methyl-2-pyri…

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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)	1.19	6.56	-13.04	2	7	0	87	323.356	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	4.81	-49.83	1	7	-1	93	322.348	3	↓ MOL2 SDF SMILES Flexibase

58529911

Analogs

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Popular Name: (5R)-N-[4-(difluoromethoxy)-3-fluoro-phenyl]-5-methyl-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-ca (5R)-N-[4-(difluoromethoxy)-3-fl…

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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)	2.75	5.89	-13.14	2	7	0	83	392.337	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	4.09	-44.07	1	7	-1	89	391.329	5	↓ MOL2 SDF SMILES Flexibase

69351697

Analogs

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Popular Name: (5R)-N-cyclopropyl-5-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triaz (5R)-N-cyclopropyl-5-methyl-N-[(…

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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)	0.51	7.42	-40.59	2	8	1	84	367.433	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	8.94	-15.08	1	8	0	83	366.425	5	↓ MOL2 SDF SMILES Flexibase

69457845

Analogs

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Popular Name: (5R)-N-(2-imidazol-1-ylethyl)-5-methyl-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide (5R)-N-(2-imidazol-1-ylethyl)-5-…

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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)	0.02	6.47	-43.39	3	8	1	93	327.368	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.02	5.95	-15.41	2	8	0	92	326.36	5	↓ MOL2 SDF SMILES Flexibase

69457848

Analogs

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Popular Name: (5S)-N-(2-imidazol-1-ylethyl)-5-methyl-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide (5S)-N-(2-imidazol-1-ylethyl)-5-…

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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)	0.02	6.47	-43.57	3	8	1	93	327.368	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.02	5.95	-15.42	2	8	0	92	326.36	5	↓ MOL2 SDF SMILES Flexibase

63251293

Analogs

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Popular Name: (5R)-N-allyl-N-[(3-cyanophenyl)methyl]-5-methyl-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxam (5R)-N-allyl-N-[(3-cyanophenyl)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)	2.36	10.77	-12.24	1	7	0	89	387.443	6	↓ MOL2 SDF SMILES Flexibase

69491291

Analogs

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Popular Name: 3-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-1-phenyl-4,5-dihydro-1,2,4-tri 3-(3-methyl-6,8-dihydro-5H-[1,2,…

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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)	-0.77	6.55	-16.82	1	9	0	96	339.359	2	↓ MOL2 SDF SMILES Flexibase

65497031

Analogs

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Popular Name: (5R)-N-cyclohexyl-N-cyclopropyl-5-methyl-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide (5R)-N-cyclohexyl-N-cyclopropyl-…

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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	8.05	-10.98	1	6	0	65	354.454	4	↓ MOL2 SDF SMILES Flexibase

65497035

Analogs

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Popular Name: (5S)-N-cyclohexyl-N-cyclopropyl-5-methyl-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide (5S)-N-cyclohexyl-N-cyclopropyl-…

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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	8.02	-12.02	1	6	0	65	354.454	4	↓ MOL2 SDF SMILES Flexibase

65497205

Analogs

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Popular Name: (5R)-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-methyl-6-oxo-1-phenyl-4,5-dihydro-1,2,4-tr (5R)-N-[(2R)-2-(dimethylamino)-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)	2.12	8.36	-51.62	3	7	1	78	398.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	5.79	-10.61	2	7	0	77	397.454	6	↓ MOL2 SDF SMILES Flexibase

65537655

Analogs

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Popular Name: (2,4-dimethylphenyl) (2,4-dimethylphenyl)

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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	9.78	-10.15	1	6	0	71	337.379	4	↓ MOL2 SDF SMILES Flexibase

65537658

Analogs

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Popular Name: (2,4-dimethylphenyl) (2,4-dimethylphenyl)

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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	9.8	-10.22	1	6	0	71	337.379	4	↓ MOL2 SDF SMILES Flexibase

65542984

Analogs

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Popular Name: N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide N-(2,2-dimethyl-1,3-benzodioxol-…

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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	5.92	-13.56	2	8	0	92	366.377	3	↓ MOL2 SDF SMILES Flexibase

69925737

Analogs

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Popular Name: 6-oxo-1-(p-tolyl)-N-[2-[[(3S)-tetrahydrofuran-3-yl]methyl]pyrazol-3-yl]-4,5-dihydro-1,2,4-triazine-3 6-oxo-1-(p-tolyl)-N-[2-[[(3S)-te…

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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	6.01	-13.08	2	9	0	101	382.424	5	↓ MOL2 SDF SMILES Flexibase

69925741

Analogs

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Popular Name: 6-oxo-1-(p-tolyl)-N-[2-[[(3R)-tetrahydrofuran-3-yl]methyl]pyrazol-3-yl]-4,5-dihydro-1,2,4-triazine-3 6-oxo-1-(p-tolyl)-N-[2-[[(3R)-te…

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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	6.04	-12.88	2	9	0	101	382.424	5	↓ MOL2 SDF SMILES Flexibase

40553300

Analogs

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Popular Name: (5R)-5-methyl-N-(2-morpholinoethyl)-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide (5R)-5-methyl-N-(2-morpholinoeth…

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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)	0.22	1.83	-10.43	2	8	0	86	345.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	4.1	-48.04	3	8	1	87	346.411	5	↓ MOL2 SDF SMILES Flexibase

40553301

Analogs

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Popular Name: (5S)-5-methyl-N-(2-morpholinoethyl)-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide (5S)-5-methyl-N-(2-morpholinoeth…

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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)	0.22	1.83	-10.52	2	8	0	86	345.403	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	4.11	-48.23	3	8	1	87	346.411	5	↓ MOL2 SDF SMILES Flexibase

40553402

Analogs

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Popular Name: 6-oxo-1-phenyl-N-[(1S)-1-(2-pyridyl)ethyl]-4,5-dihydro-1,2,4-triazine-3-carboxamide 6-oxo-1-phenyl-N-[(1S)-1-(2-pyri…

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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)	0.80	5	-11.04	2	7	0	87	323.356	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	5.19	-41.03	3	7	1	88	324.364	4	↓ MOL2 SDF SMILES Flexibase

40553403

Analogs

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Popular Name: 6-oxo-1-phenyl-N-[(1R)-1-(2-pyridyl)ethyl]-4,5-dihydro-1,2,4-triazine-3-carboxamide 6-oxo-1-phenyl-N-[(1R)-1-(2-pyri…

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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)	0.80	5	-11.07	2	7	0	87	323.356	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.80	5.19	-41.4	3	7	1	88	324.364	4	↓ MOL2 SDF SMILES Flexibase

40553409

Analogs

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Popular Name: (5R)-5-methyl-6-oxo-1-phenyl-N-[(1S)-1-(2-pyridyl)ethyl]-4,5-dihydro-1,2,4-triazine-3-carboxamide (5R)-5-methyl-6-oxo-1-phenyl-N-[…

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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	5.63	-10.69	2	7	0	87	337.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	5.81	-41	3	7	1	88	338.391	4	↓ MOL2 SDF SMILES Flexibase

40553410

Analogs

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Popular Name: (5S)-5-methyl-6-oxo-1-phenyl-N-[(1S)-1-(2-pyridyl)ethyl]-4,5-dihydro-1,2,4-triazine-3-carboxamide (5S)-5-methyl-6-oxo-1-phenyl-N-[…

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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	5.63	-10.7	2	7	0	87	337.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	5.81	-40.58	3	7	1	88	338.391	4	↓ MOL2 SDF SMILES Flexibase

40553411

Analogs

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Popular Name: (5R)-5-methyl-6-oxo-1-phenyl-N-[(1R)-1-(2-pyridyl)ethyl]-4,5-dihydro-1,2,4-triazine-3-carboxamide (5R)-5-methyl-6-oxo-1-phenyl-N-[…

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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	5.63	-10.67	2	7	0	87	337.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	5.81	-40.6	3	7	1	88	338.391	4	↓ MOL2 SDF SMILES Flexibase

40553412

Analogs

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Popular Name: (5S)-5-methyl-6-oxo-1-phenyl-N-[(1R)-1-(2-pyridyl)ethyl]-4,5-dihydro-1,2,4-triazine-3-carboxamide (5S)-5-methyl-6-oxo-1-phenyl-N-[…

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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	5.63	-10.72	2	7	0	87	337.383	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.13	5.8	-40.99	3	7	1	88	338.391	4	↓ MOL2 SDF SMILES Flexibase

40553436

Analogs

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Popular Name: (5R)-5-methyl-6-oxo-1-phenyl-N-prop-2-ynyl-4,5-dihydro-1,2,4-triazine-3-carboxamide (5R)-5-methyl-6-oxo-1-phenyl-N-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)	0.50	3.86	-9.47	2	6	0	74	270.292	3	↓ MOL2 SDF SMILES Flexibase

40553437

Analogs

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Popular Name: (5S)-5-methyl-6-oxo-1-phenyl-N-prop-2-ynyl-4,5-dihydro-1,2,4-triazine-3-carboxamide (5S)-5-methyl-6-oxo-1-phenyl-N-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)	0.50	3.86	-9.48	2	6	0	74	270.292	3	↓ MOL2 SDF SMILES Flexibase

70004392

Analogs

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Popular Name: (5S)-5-methyl-N-[3-[(5-methyl-2-pyridyl)amino]-3-oxo-propyl]-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazi (5S)-5-methyl-N-[3-[(5-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)	0.97	5.7	-21.47	3	9	0	116	394.435	6	↓ MOL2 SDF SMILES Flexibase

70004394

Analogs

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Popular Name: (5R)-5-methyl-N-[3-[(5-methyl-2-pyridyl)amino]-3-oxo-propyl]-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazi (5R)-5-methyl-N-[3-[(5-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)	0.97	5.72	-21.55	3	9	0	116	394.435	6	↓ MOL2 SDF SMILES Flexibase

70007505

Analogs

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Popular Name: N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide N-[(R)-cyclopentyl-(4-fluorophen…

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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)	3.54	9.69	-10.36	2	6	0	74	394.45	5	↓ MOL2 SDF SMILES Flexibase

70007510

Analogs

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Popular Name: N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide N-[(S)-cyclopentyl-(4-fluorophen…

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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)	3.54	9.64	-10.24	2	6	0	74	394.45	5	↓ MOL2 SDF SMILES Flexibase

49280703

Analogs

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Popular Name: N-(2-bromoallyl)-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide N-(2-bromoallyl)-6-oxo-1-phenyl-…

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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)	1.12	3.92	-9.67	2	6	0	74	337.177	4	↓ MOL2 SDF SMILES Flexibase

42009098

Analogs

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Popular Name: (5R)-N'-(2-chlorobenzoyl)-5-methyl-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carbohydrazide (5R)-N'-(2-chlorobenzoyl)-5-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)	1.76	5.6	-14.05	3	8	0	103	385.811	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	4.57	-50.49	2	8	-1	109	384.803	4	↓ MOL2 SDF SMILES Flexibase

42016903

Analogs

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Popular Name: (5R)-5-methyl-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide (5R)-5-methyl-6-oxo-1-phenyl-4,5…

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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)	-0.03	1.04	-9.77	3	6	0	88	232.243	2	↓ MOL2 SDF SMILES Flexibase

42016904

Analogs

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Popular Name: (5S)-5-methyl-6-oxo-1-phenyl-4,5-dihydro-1,2,4-triazine-3-carboxamide (5S)-5-methyl-6-oxo-1-phenyl-4,5…

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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)	-0.03	1.04	-9.79	3	6	0	88	232.243	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12579
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 = 12579 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=12579&filter.purchasability=annotated

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<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": "12579"        

    });
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