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ZINC Item

Suppliers, Protomers, & Similar Substances

62572116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-methoxyphenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetam N-[(2-methoxyphenyl)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)	4.03	9.88	-19.17	1	8	0	98	483.553	7	↓ MOL2 SDF SMILES Flexibase

62572121

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetami N-[(2-chlorophenyl)methyl]-2-[(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)	4.65	10.96	-18.49	1	7	0	89	487.972	6	↓ MOL2 SDF SMILES Flexibase

62572125

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetami N-[(4-fluorophenyl)methyl]-2-[(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)	4.18	10.62	-19.08	1	7	0	89	471.517	6	↓ MOL2 SDF SMILES Flexibase

62572130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-fluorophenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetami N-[(2-fluorophenyl)methyl]-2-[(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)	4.13	10.57	-19.18	1	7	0	89	471.517	6	↓ MOL2 SDF SMILES Flexibase

62572133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methoxyphenyl)methyl]-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetam N-[(4-methoxyphenyl)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)	4.08	9.85	-19.35	1	8	0	98	483.553	7	↓ MOL2 SDF SMILES Flexibase

62587496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide N-(3-chlorophenyl)-2-[(2-oxo-3-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)	4.97	10.94	-21.08	1	7	0	89	473.945	5	↓ MOL2 SDF SMILES Flexibase

62587498

Analogs

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Popular Name: 2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acet 2-[(2-oxo-3-phenyl-[1,2,4]triazi…

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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)	5.19	11.43	-22.47	1	7	0	89	507.497	6	↓ MOL2 SDF SMILES Flexibase

62587499

Analogs

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Popular Name: N-(4-chlorophenyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide N-(4-chlorophenyl)-2-[(2-oxo-3-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)	5.00	10.94	-19.7	1	7	0	89	473.945	5	↓ MOL2 SDF SMILES Flexibase

62587502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-2-[[3-(4-methoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]sulfanyl]acet N-(2-chlorophenyl)-2-[[3-(4-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)	5.00	10.35	-17.52	1	8	0	98	503.971	6	↓ MOL2 SDF SMILES Flexibase

62588333

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyphenyl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide N-(2-methoxyphenyl)-2-[(2-oxo-3-…

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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)	4.33	9.85	-19	1	8	0	98	469.526	6	↓ MOL2 SDF SMILES Flexibase

62588334

Analogs

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Popular Name: N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl N-(6-methyl-1,3-benzothiazol-2-y…

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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)	5.30	12.19	-25.04	1	8	0	102	510.604	5	↓ MOL2 SDF SMILES Flexibase

62590177

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl 2-[(2-oxo-3-phenyl-[1,2,4]triazi…

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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)	3.82	10.15	-26.8	1	9	0	115	489.586	7	↓ MOL2 SDF SMILES Flexibase

14241045

Analogs

6550409
6550446

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-chlorophenyl)-2-oxo-ethyl]-[1,2,4]triazino[2,3-c]quinazolin-2-one 3-[2-(4-chlorophenyl)-2-oxo-ethy…

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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)	3.17	8.66	-18.14	0	6	0	77	350.765	3	↓ MOL2 SDF SMILES Flexibase

14241046

Analogs

6550409
6550446

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(2-chlorophenyl)-2-oxo-ethyl]-[1,2,4]triazino[2,3-c]quinazolin-2-one 3-[2-(2-chlorophenyl)-2-oxo-ethy…

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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)	3.12	8.66	-20.7	0	6	0	77	350.765	3	↓ MOL2 SDF SMILES Flexibase

14241047

Analogs

6550409
6550446
9913752

Draw Identity 99% 90% 80% 70%

Popular Name: 3-phenacyl-[1,2,4]triazino[2,3-c]quinazolin-2-one 3-phenacyl-[1,2,4]triazino[2,3-c…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.49	8.15	-18.45	0	6	0	77	316.32	3	↓ MOL2 SDF SMILES Flexibase

14241053

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(benzofuran-2-yl)-2-oxo-ethyl]-[1,2,4]triazino[2,3-c]quinazolin-2-one 3-[2-(benzofuran-2-yl)-2-oxo-eth…

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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)	3.05	8.65	-17.63	0	7	0	90	356.341	3	↓ MOL2 SDF SMILES Flexibase

62620597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-(2,4-dimethoxyphenyl)-2-oxo-ethyl]sulfanyl-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-2-one 6-[2-(2,4-dimethoxyphenyl)-2-oxo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.70	11.89	-21.92	0	8	0	96	484.537	7	↓ MOL2 SDF SMILES Flexibase

65501896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-oxo-3-(p-tolyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]benzoic 2-[2-oxo-3-(p-tolyl)-[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)	4.68	11.8	-66.73	0	7	-1	100	407.409	3	↓ MOL2 SDF SMILES Flexibase

65501911

Analogs

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Popular Name: 2-[3-(4-ethoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]benzoic 2-[3-(4-ethoxyphenyl)-2-oxo-[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)	4.67	11.36	-64.08	0	8	-1	110	437.435	5	↓ MOL2 SDF SMILES Flexibase

65501916

Analogs

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Popular Name: (1S,4R,5S,6R)-6-[3-(4-ethylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-2- (1S,4R,5S,6R)-6-[3-(4-ethylpheny…

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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)	4.45	13.26	-61.06	0	7	-1	100	437.479	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	11.34	-15.76	1	7	0	97	438.487	4	↓ MOL2 SDF SMILES Flexibase

65501921

Analogs

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Popular Name: (1S,4R,5S,6S)-6-[3-(4-ethylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-2- (1S,4R,5S,6S)-6-[3-(4-ethylpheny…

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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)	4.45	13.46	-56.06	0	7	-1	100	437.479	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	11.43	-14.56	1	7	0	97	438.487	4	↓ MOL2 SDF SMILES Flexibase

65501933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5S,6R)-6-[2-oxo-3-(p-tolyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-2-ene-5- (1S,4R,5S,6R)-6-[2-oxo-3-(p-toly…

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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)	3.99	12.49	-61.41	0	7	-1	100	423.452	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	10.58	-16.07	1	7	0	97	424.46	3	↓ MOL2 SDF SMILES Flexibase

65501938

Analogs

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Popular Name: (1S,4R,5S,6S)-6-[2-oxo-3-(p-tolyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-2-ene-5- (1S,4R,5S,6S)-6-[2-oxo-3-(p-toly…

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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)	3.99	12.69	-56.19	0	7	-1	100	423.452	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	10.67	-15.03	1	7	0	97	424.46	3	↓ MOL2 SDF SMILES Flexibase

65501954

Analogs

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Popular Name: 2-(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)benzoic 2-(2-oxo-3-phenyl-[1,2,4]triazin…

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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)	4.24	11.12	-66.77	0	7	-1	100	393.382	3	↓ MOL2 SDF SMILES Flexibase

65501983

Analogs

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Popular Name: 2-[3-(4-ethylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]benzoic 2-[3-(4-ethylphenyl)-2-oxo-[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)	5.15	12.57	-66.21	0	7	-1	100	421.436	4	↓ MOL2 SDF SMILES Flexibase

65501997

Analogs

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Popular Name: (1S,4R,5S,6R)-6-(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)bicyclo[2.2.1]hept-2-ene-5-car (1S,4R,5S,6R)-6-(3-methyl-2-oxo-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.09	8.79	-56.76	0	7	-1	100	347.354	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	6.88	-15.28	1	7	0	97	348.362	2	↓ MOL2 SDF SMILES Flexibase

65502000

Analogs

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Popular Name: (1S,4R,5S,6S)-6-(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)bicyclo[2.2.1]hept-2-ene-5-car (1S,4R,5S,6S)-6-(3-methyl-2-oxo-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.09	9	-52.02	0	7	-1	100	347.354	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	6.98	-13.98	1	7	0	97	348.362	2	↓ MOL2 SDF SMILES Flexibase

65502010

Analogs

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Popular Name: 2-[3-(4-isopropylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]benzoic 2-[3-(4-isopropylphenyl)-2-oxo-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.75	13.04	-66.09	0	7	-1	100	435.463	4	↓ MOL2 SDF SMILES Flexibase

65502022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5S,6R)-6-(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)bicyclo[2.2.1]hept-2-ene-5-car (1S,4R,5S,6R)-6-(2-oxo-3-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)	3.54	11.81	-61.53	0	7	-1	100	409.425	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	9.91	-16.24	1	7	0	97	410.433	3	↓ MOL2 SDF SMILES Flexibase

65502026

Analogs

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Popular Name: (1S,4R,5S,6S)-6-(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)bicyclo[2.2.1]hept-2-ene-5-car (1S,4R,5S,6S)-6-(2-oxo-3-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)	3.54	12.02	-55.94	0	7	-1	100	409.425	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	9.99	-15.13	1	7	0	97	410.433	3	↓ MOL2 SDF SMILES Flexibase

65502032

Analogs

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Popular Name: (1S,4R,5S,6R)-6-[3-(4-ethoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-2 (1S,4R,5S,6R)-6-[3-(4-ethoxyphen…

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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)	3.97	12.05	-60.42	0	8	-1	110	453.478	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	10.13	-16.54	1	8	0	107	454.486	5	↓ MOL2 SDF SMILES Flexibase

65502036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5S,6S)-6-[3-(4-ethoxyphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hept-2 (1S,4R,5S,6S)-6-[3-(4-ethoxyphen…

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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)	3.97	12.25	-55.49	0	8	-1	110	453.478	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	10.22	-14.5	1	8	0	107	454.486	5	↓ MOL2 SDF SMILES Flexibase

69701200

Analogs

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Popular Name: 10-iodo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-2-one 10-iodo-3-phenyl-[1,2,4]triazino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.65	8.75	-11.84	0	5	0	60	400.179	1	↓ MOL2 SDF SMILES Flexibase

69701207

Analogs

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Popular Name: 9-fluoro-3-(4-methoxyphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one 9-fluoro-3-(4-methoxyphenyl)-[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)	2.79	7.04	-11.27	0	6	0	69	322.299	2	↓ MOL2 SDF SMILES Flexibase

65535189

Analogs

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Popular Name: (1S,4R,5S,6R)-6-[3-(4-isopropylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hep (1S,4R,5S,6R)-6-[3-(4-isopropylp…

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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)	5.05	13.73	-60.68	0	7	-1	100	451.506	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.05	11.83	-15.55	1	7	0	97	452.514	4	↓ MOL2 SDF SMILES Flexibase

65535190

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R,5S,6S)-6-[3-(4-isopropylphenyl)-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl]bicyclo[2.2.1]hep (1S,4R,5S,6S)-6-[3-(4-isopropylp…

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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)	5.05	13.93	-55.75	0	7	-1	100	451.506	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.05	11.91	-14.4	1	7	0	97	452.514	4	↓ MOL2 SDF SMILES Flexibase

69982207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-fluoro-3-(4-fluorophenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one 9-fluoro-3-(4-fluorophenyl)-[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)	2.90	7.8	-9.73	0	5	0	60	310.263	1	↓ MOL2 SDF SMILES Flexibase

69982234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 10-bromo-3-(4-fluorophenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one 10-bromo-3-(4-fluorophenyl)-[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)	3.54	8.34	-10.96	0	5	0	60	371.169	1	↓ MOL2 SDF SMILES Flexibase

69982237

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-fluoro-3-phenyl-6-thioxo-7H-[1,2,4]triazino[2,3-c]quinazolin-2-one 9-fluoro-3-phenyl-6-thioxo-7H-[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)	3.45	7.68	-41.07	0	5	-1	60	323.332	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 138361
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 = 138361 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=138361&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": "138361"        

    });
</script>

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