ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: USAN) USAN)

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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)	1.57	8.16	-28.42	1	6	0	78	319.357	6	↓ MOL2 SDF SMILES Flexibase

5562428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-N-[(4-fluorophenyl)methyl]-2-hydroxy-4-oxo-quinoline-3-carboxamide 1-allyl-N-[(4-fluorophenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	6.91	-52.02	1	5	-1	74	351.357	5	↓ MOL2 SDF SMILES Flexibase

5562431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1,2-dihydro-3-quinolinecarboxamide 1-allyl-N-(1,3-benzodioxol-5-ylm…

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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)	1.90	7.54	-56.21	1	7	-1	93	377.376	5	↓ MOL2 SDF SMILES Flexibase

5562435

Analogs

6557232

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-N-[(2-fluorophenyl)methyl]-2-hydroxy-4-oxo-quinoline-3-carboxamide 1-allyl-N-[(2-fluorophenyl)methy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.12	6.87	-60.95	1	5	-1	74	351.357	5	↓ MOL2 SDF SMILES Flexibase

5562439

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-3-(1H-benzoimidazol-2-yl)-2-hydroxy-quinolin-4-one 1-allyl-3-(1H-benzoimidazol-2-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)	3.02	7.99	-55.66	1	5	-1	74	316.34	3	↓ MOL2 SDF SMILES Flexibase

5563237

Analogs

5694919
5737705

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-hydroxy-1-isopentyl-4-oxo-quinoline-3-carboxamide N-benzyl-2-hydroxy-1-isopentyl-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)	3.02	8.33	-57.18	1	5	-1	74	363.437	6	↓ MOL2 SDF SMILES Flexibase

5563241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyl]-2-hydroxy-1-isopentyl-4-oxo-quinoline-3-carboxamide N-[(2-chlorophenyl)methyl]-2-hyd…

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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	8.76	-58.14	1	5	-1	74	397.882	6	↓ MOL2 SDF SMILES Flexibase

5563243

Analogs

5737715
5737718

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-1-isopentyl-4-oxo-N-(1-phenylethyl)quinoline-3-carboxamide 2-hydroxy-1-isopentyl-4-oxo-N-(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)	3.58	11.21	-56.51	1	5	-1	74	377.464	6	↓ MOL2 SDF SMILES Flexibase

5563246

Analogs

5737715
5737718

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-1-isopentyl-4-oxo-N-(1-phenylethyl)quinoline-3-carboxamide 2-hydroxy-1-isopentyl-4-oxo-N-(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)	3.58	11.22	-56.6	1	5	-1	74	377.464	6	↓ MOL2 SDF SMILES Flexibase

5563250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-2-methoxy-phenyl)-2-hydroxy-1-isopentyl-4-oxo-quinoline-3-carboxamide N-(4-chloro-2-methoxy-phenyl)-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)	3.98	8.17	-56.4	1	6	-1	83	413.881	6	↓ MOL2 SDF SMILES Flexibase

5563313

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-1-isobutyl-4-oxo-N-(3-pyridylmethyl)quinoline-3-carboxamide 2-hydroxy-1-isobutyl-4-oxo-N-(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)	1.25	5.8	-55.97	1	6	-1	87	350.398	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	6.24	-65.01	2	6	0	88	351.406	5	↓ MOL2 SDF SMILES Flexibase

5563315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methoxy-phenyl)-2-hydroxy-1-isobutyl-4-oxo-quinoline-3-carboxamide N-(5-chloro-2-methoxy-phenyl)-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)	3.45	7.42	-59.89	1	6	-1	83	399.854	5	↓ MOL2 SDF SMILES Flexibase

5563318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	2.96	8.12	-56.45	1	7	-1	100	393.419	6	↓ MOL2 SDF SMILES Flexibase

5563320

Analogs

39550213

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dichlorophenyl)-2-hydroxy-1-isobutyl-4-oxo-quinoline-3-carboxamide N-(2,4-dichlorophenyl)-2-hydroxy…

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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)	4.07	8.62	-50.98	1	5	-1	74	404.273	4	↓ MOL2 SDF SMILES Flexibase

5563323

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-2-methoxy-phenyl)-2-hydroxy-1-isobutyl-4-oxo-quinoline-3-carboxamide N-(4-chloro-2-methoxy-phenyl)-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)	3.45	7.43	-56.15	1	6	-1	83	399.854	5	↓ MOL2 SDF SMILES Flexibase

5563325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-1-isobutyl-N-(3-methoxyphenyl)-4-oxo-quinoline-3-carboxamide 2-hydroxy-1-isobutyl-N-(3-methox…

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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)	2.82	6.79	-62.7	1	6	-1	83	365.409	5	↓ MOL2 SDF SMILES Flexibase

5563327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-1-isobutyl-4-oxo-N-(2-sulfamoylphenyl)-quinoline-3-carboxamide 2-hydroxy-1-isobutyl-4-oxo-N-(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)	1.43	4.51	-59.82	3	8	-1	134	414.463	5	↓ MOL2 SDF SMILES Flexibase

5781297

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(4-aminophenyl)sulfonyl-2-hydroxy-4-oxo-1-propyl-quinoline-3-carbohydrazide N'-(4-aminophenyl)sulfonyl-2-hyd…

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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)	0.59	1.38	-66.24	4	9	-1	146	415.451	6	↓ MOL2 SDF SMILES Flexibase

6050929

Analogs

6783381

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-adamantyl)-1-hexyl-2-hydroxy-4-oxo-quinoline-3-carboxamide N-(1-adamantyl)-1-hexyl-2-hydrox…

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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)	5.34	10.66	-60.41	1	5	-1	74	421.561	7	↓ MOL2 SDF SMILES Flexibase

6878556

Analogs

6364634

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-adamantyl)-1-ethyl-2-hydroxy-4-oxo-quinoline-3-carboxamide N-(1-adamantyl)-1-ethyl-2-hydrox…

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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)	3.27	7.57	-60.42	1	5	-1	74	365.453	3	↓ MOL2 SDF SMILES Flexibase

6878557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloroethyl)-1-ethyl-2-hydroxy-4-oxo-quinoline-3-carboxamide N-(2-chloroethyl)-1-ethyl-2-hydr…

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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	3.88	-53.78	1	5	-1	74	293.73	4	↓ MOL2 SDF SMILES Flexibase

6878558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-N-(2-furylmethyl)-2-hydroxy-4-oxo-quinoline-3-carboxamide 1-ethyl-N-(2-furylmethyl)-2-hydr…

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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)	1.00	4.4	-57.04	1	6	-1	87	311.317	4	↓ MOL2 SDF SMILES Flexibase

6878559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3,5-dinitrobenzoyl)-1-ethyl-2-hydroxy-4-oxo-quinoline-3-carbohydrazide N'-(3,5-dinitrobenzoyl)-1-ethyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.98	6.34	-52.16	2	13	-1	195	440.348	6	↓ MOL2 SDF SMILES Flexibase

6878560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(3-chlorobenzoyl)-1-ethyl-2-hydroxy-4-oxo-quinoline-3-carbohydrazide N'-(3-chlorobenzoyl)-1-ethyl-2-h…

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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)	1.79	7.47	-55.51	2	7	-1	103	384.799	4	↓ MOL2 SDF SMILES Flexibase

6878561

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-2-hydroxy-N'-(3-nitrobenzoyl)-4-oxo-quinoline-3-carbohydrazide 1-ethyl-2-hydroxy-N'-(3-nitroben…

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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)	1.07	5.67	-58.79	2	10	-1	149	395.351	5	↓ MOL2 SDF SMILES Flexibase

6878562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-4-hydroxy-N'-({2-nitrophenyl}carbonyl)-2-oxo-1,2-dihydroquinoline-3-carbohydrazide 1-ethyl-4-hydroxy-N'-({2-nitroph…

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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)	1.05	6.4	-69.79	2	10	-1	149	395.351	5	↓ MOL2 SDF SMILES Flexibase

6878565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(5-bromo-2-hydroxy-phenyl)methyleneaminoamino]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic 7-[(5-bromo-2-hydroxy-phenyl)met…

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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)	3.46	9.5	-67.72	2	7	-1	107	447.24	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	10.27	-97.61	1	7	-2	110	446.232	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	7.49	-17.36	3	7	0	104	448.248	5	↓ MOL2 SDF SMILES Flexibase

6878566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-6-fluoro-N-[(2-hydroxyphenyl)methyleneamino]-7-[(2-hydroxyphenyl)methyleneaminoamino]-4-oxo- 1-ethyl-6-fluoro-N-[(2-hydroxyph…

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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)	4.21	-1.94	-35.22	4	9	0	128	487.491	7	↓ MOL2 SDF SMILES Flexibase

6878875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-2-hydroxy-6,7-dimethoxy-N-methyl-4-oxo-quinoline-3-carboxamide 1-allyl-2-hydroxy-6,7-dimethoxy-…

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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)	0.23	2.25	-54.83	1	7	-1	93	317.321	5	↓ MOL2 SDF SMILES Flexibase

9421850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-N-(4-pyridylmethyl)quinoline-3-carboxamide 7-(4-acetylpiperazin-1-yl)-1-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)	-1.00	8.61	-31.77	1	8	0	88	451.502	5	↓ MOL2 SDF SMILES Flexibase

9422142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-quinoline-3-carboxa 1-cyclopropyl-N-(1,1-dioxothiola…

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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)	-0.59	7.77	-77.35	2	8	1	93	477.582	5	↓ MOL2 SDF SMILES Flexibase

9422143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-quinoline-3-carboxa 1-cyclopropyl-N-(1,1-dioxothiola…

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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)	-0.59	7.79	-75.65	2	8	1	93	477.582	5	↓ MOL2 SDF SMILES Flexibase

9422303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclopropyl-6,7-difluoro-8-methoxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]carbonyl-quinolin-4-one 1-cyclopropyl-6,7-difluoro-8-met…

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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)	1.07	9.72	-21.12	0	7	0	64	469.488	5	↓ MOL2 SDF SMILES Flexibase

9422344

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-N-(2-pyridylmethyl)quinoline-3-carboxamide 1-cyclopropyl-7-(4-ethylpiperazi…

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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)	0.12	-1.5	-68.77	2	7	1	71	450.538	6	↓ MOL2 SDF SMILES Flexibase

44430380

Analogs

39245950
44405537

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-2-pentadecyl-quinoline-3-carboxylic 4-hydroxy-2-pentadecyl-quinoline…

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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)	7.79	17.05	-70.16	1	4	-1	73	398.567	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.74	15.04	-138.8	0	4	-2	76	397.559	15	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.73	14.59	-42.7	2	4	0	74	399.575	15	↓ MOL2 SDF SMILES Flexibase

40234021

Analogs

4329543

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclopropyl-7-(3-methyl-3,9-diaza-6-azoniaspiro[5.5]undecan-9-yl)-6-nitro-4-oxo-quinoline-3-carbox 1-cyclopropyl-7-(3-methyl-3,9-di…

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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)	-3.42	12.84	-102.8	0	10	0	114	441.488	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.42	15.27	-183.88	1	10	1	116	442.496	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-5.15	12.56	-174.57	2	10	2	119	443.504	3	↓ MOL2 SDF SMILES Flexibase

27316409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-6-fluoro-4-oxo-7-[4-(trifluoromethyl)-1-piperidyl]quinoline-3-carboxylic 1-ethyl-6-fluoro-4-oxo-7-[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)	1.71	9.28	-67.69	0	5	-1	65	385.337	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.03	8.19	-47.2	1	5	0	68	386.345	3	↓ MOL2 SDF SMILES Flexibase

27316602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(butylaminomethyl)-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic 7-(butylaminomethyl)-1-cycloprop…

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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)	0.99	9.89	-97.78	2	5	0	79	350.365	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.99	8.48	-60.06	1	5	-1	74	349.357	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.99	9	-80.31	3	5	1	82	351.373	7	↓ MOL2 SDF SMILES Flexibase

27316607

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(3-chlorophenyl)amino]methyl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic 7-[[(3-chlorophenyl)amino]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)	1.90	10.72	-60.8	1	5	-1	74	403.792	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	9.83	-28.58	2	5	0	77	404.8	5	↓ MOL2 SDF SMILES Flexibase

27316952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[(4-chlorophenyl)amino]methyl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic 7-[[(4-chlorophenyl)amino]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)	1.93	10.73	-61.03	1	5	-1	74	403.792	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	9.84	-29.03	2	5	0	77	404.8	5	↓ MOL2 SDF SMILES Flexibase

32955961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-4-oxo-1H-quinoline-3-carboxamide N-(cyclopropylmethyl)-4-oxo-1H-q…

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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)	0.70	6.43	-35.84	2	4	0	62	242.278	3	↓ MOL2 SDF SMILES Flexibase

33815241

Analogs

967744

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-f 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-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)	1.04	11.2	-98.26	2	6	0	82	423.847	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	9.9	-61.52	1	6	-1	77	422.839	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	9.19	-55.28	3	6	1	79	424.855	3	↓ MOL2 SDF SMILES Flexibase

33815242

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-1-[(1R,2S)-2-fluorocycl 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-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)	0.42	10.31	-99.83	2	7	0	91	419.428	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	9.03	-67	1	7	-1	87	418.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	8.3	-53.87	3	7	1	88	420.436	4	↓ MOL2 SDF SMILES Flexibase

33815243

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-1-[(1R,2S)-2-fluorocycl 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-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)	0.42	10	-104.31	2	7	0	91	419.428	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	8.71	-66.81	1	7	-1	87	418.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	7.99	-58.1	3	7	1	88	420.436	4	↓ MOL2 SDF SMILES Flexibase

33815244

Analogs

26961387

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methyl- 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-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)	0.79	11.75	-100.26	2	6	0	82	385.439	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	10.46	-67.33	1	6	-1	77	384.431	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	9.74	-54.17	3	6	1	79	386.447	3	↓ MOL2 SDF SMILES Flexibase

33815245

Analogs

26961387

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methyl- 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-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)	0.79	11.44	-106.37	2	6	0	82	385.439	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	10.16	-66.87	1	6	-1	77	384.431	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	9.44	-59.95	3	6	1	79	386.447	3	↓ MOL2 SDF SMILES Flexibase

33815246

Analogs

38941060
26941435
26941428

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-fluoro-1-[(1R,2S)-2-fluorocycl 7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-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)	0.81	11.59	-111.88	2	6	0	82	403.429	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	10.3	-71.23	1	6	-1	77	402.421	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.81	9.58	-64.59	3	6	1	79	404.437	3	↓ MOL2 SDF SMILES Flexibase

33815247

Analogs

38941060
3826801

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4S)-4-amino-6-azaspiro[2.4]heptan-6-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxo- 7-[(4S)-4-amino-6-azaspiro[2.4]h…

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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)	-0.42	10.44	-117.82	3	6	0	93	389.402	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.42	8.43	-70.17	4	6	1	90	390.41	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-3.16	7.33	-87.9	4	6	1	96	390.41	2	↓ MOL2 SDF SMILES Flexibase

33815248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carb 6-fluoro-1-[(1R,2S)-2-fluorocycl…

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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)	-0.10	10.63	-104.31	1	7	0	79	393.39	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.10	8.28	-66.78	0	7	-1	78	392.382	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.10	8.61	-57.47	2	7	1	76	394.398	4	↓ MOL2 SDF SMILES Flexibase

33815249

Analogs

34603728
34603729
5930098

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxo-quin 7-[(3S,5R)-3,5-dimethylpiperazin…

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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)	0.32	9.72	-103.51	2	7	0	91	407.417	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	8.54	-66.78	1	7	-1	87	406.409	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.32	7.71	-57.16	3	7	1	88	408.425	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 445
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 = 445 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=445&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', {
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