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20125509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one 6-[(4-methylcyclohexyl)amino]-4H…

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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)	3.16	4.78	-7.18	2	4	0	50	260.337	2	↓ MOL2 SDF SMILES Flexibase

20125514

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(4-ethylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one 6-[(4-ethylcyclohexyl)amino]-4H-…

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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)	3.85	5.11	-7.32	2	4	0	50	274.364	3	↓ MOL2 SDF SMILES Flexibase

20125520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S,2R)-2-methylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S,2R)-2-methylcyclohexyl]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)	3.63	4.96	-6.99	2	4	0	50	260.337	2	↓ MOL2 SDF SMILES Flexibase

20125521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S,2S)-2-methylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S,2S)-2-methylcyclohexyl]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)	3.63	4.64	-7.18	2	4	0	50	260.337	2	↓ MOL2 SDF SMILES Flexibase

20125522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R,2R)-2-methylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R,2R)-2-methylcyclohexyl]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)	3.63	4.64	-7.18	2	4	0	50	260.337	2	↓ MOL2 SDF SMILES Flexibase

20125523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R,2S)-2-methylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R,2S)-2-methylcyclohexyl]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)	3.63	4.96	-7.01	2	4	0	50	260.337	2	↓ MOL2 SDF SMILES Flexibase

20125524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R,3R)-3-methylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R,3R)-3-methylcyclohexyl]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)	3.40	4.79	-7.09	2	4	0	50	260.337	2	↓ MOL2 SDF SMILES Flexibase

20125525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R,3S)-3-methylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R,3S)-3-methylcyclohexyl]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)	3.40	4.46	-7.28	2	4	0	50	260.337	2	↓ MOL2 SDF SMILES Flexibase

20125526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S,3R)-3-methylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S,3R)-3-methylcyclohexyl]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)	3.40	4.47	-7.3	2	4	0	50	260.337	2	↓ MOL2 SDF SMILES Flexibase

20125527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S,3S)-3-methylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S,3S)-3-methylcyclohexyl]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)	3.40	4.8	-7.07	2	4	0	50	260.337	2	↓ MOL2 SDF SMILES Flexibase

20125528

Analogs

21788550
42176490

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(2R,6R)-2,6-dimethylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(2R,6R)-2,6-dimethylcyclohex…

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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)	3.87	5.21	-7.19	2	4	0	50	274.364	2	↓ MOL2 SDF SMILES Flexibase

20125529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(2R,6S)-2,6-dimethylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(2R,6S)-2,6-dimethylcyclohex…

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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)	3.87	5.73	-6.79	2	4	0	50	274.364	2	↓ MOL2 SDF SMILES Flexibase

20125530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(2S,6S)-2,6-dimethylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(2S,6S)-2,6-dimethylcyclohex…

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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)	3.87	5.17	-7.14	2	4	0	50	274.364	2	↓ MOL2 SDF SMILES Flexibase

20125610

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(cyclohexylamino)-4H-1,4-benzoxazin-3-one 6-(cyclohexylamino)-4H-1,4-benzo…

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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)	3.39	3.87	-7.35	2	4	0	50	246.31	2	↓ MOL2 SDF SMILES Flexibase

36969288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-6-[(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one (2S)-2-methyl-6-[(4-methylcycloh…

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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)	3.53	5.18	-5.7	2	4	0	50	274.364	2	↓ MOL2 SDF SMILES Flexibase

36969290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-6-[(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one (2R)-2-methyl-6-[(4-methylcycloh…

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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)	3.53	5.57	-5.59	2	4	0	50	274.364	2	↓ MOL2 SDF SMILES Flexibase

36969307

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-[(4-ethylcyclohexyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one (2S)-6-[(4-ethylcyclohexyl)amino…

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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	5.82	-5.72	2	4	0	50	288.391	3	↓ MOL2 SDF SMILES Flexibase

36969309

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-[(4-ethylcyclohexyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one (2R)-6-[(4-ethylcyclohexyl)amino…

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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	5.93	-5.55	2	4	0	50	288.391	3	↓ MOL2 SDF SMILES Flexibase

36969322

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-6-[[(1S,2R)-2-methylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one (2S)-2-methyl-6-[[(1S,2R)-2-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)	4.00	5.63	-5.65	2	4	0	50	274.364	2	↓ MOL2 SDF SMILES Flexibase

36969324

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-6-[[(1S,2S)-2-methylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one (2S)-2-methyl-6-[[(1S,2S)-2-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)	4.00	5.34	-5.6	2	4	0	50	274.364	2	↓ MOL2 SDF SMILES Flexibase

36969326

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-6-[[(1R,2R)-2-methylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one (2S)-2-methyl-6-[[(1R,2R)-2-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)	4.00	5.32	-5.56	2	4	0	50	274.364	2	↓ MOL2 SDF SMILES Flexibase

36969328

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-6-[[(1R,2S)-2-methylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one (2S)-2-methyl-6-[[(1R,2S)-2-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)	4.00	5.63	-5.65	2	4	0	50	274.364	2	↓ MOL2 SDF SMILES Flexibase

36969330

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-6-[[(1S,3R)-3-methylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one (2S)-2-methyl-6-[[(1S,3R)-3-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)	3.76	5.17	-5.71	2	4	0	50	274.364	2	↓ MOL2 SDF SMILES Flexibase

36969332

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-6-[[(1S,3S)-3-methylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one (2S)-2-methyl-6-[[(1S,3S)-3-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)	3.76	5.47	-5.79	2	4	0	50	274.364	2	↓ MOL2 SDF SMILES Flexibase

36969334

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-6-[[(1R,3R)-3-methylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one (2S)-2-methyl-6-[[(1R,3R)-3-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)	3.76	5.47	-5.73	2	4	0	50	274.364	2	↓ MOL2 SDF SMILES Flexibase

36969336

Analogs

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Popular Name: (2S)-2-methyl-6-[[(1R,3S)-3-methylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one (2S)-2-methyl-6-[[(1R,3S)-3-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)	3.76	5.17	-5.72	2	4	0	50	274.364	2	↓ MOL2 SDF SMILES Flexibase

36969338

Analogs

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Popular Name: (2S)-6-[[(2S,6R)-2,6-dimethylcyclohexyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (2S)-6-[[(2S,6R)-2,6-dimethylcyc…

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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	6.16	-5.46	2	4	0	50	288.391	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	5.8	-41.45	3	4	1	55	289.399	2	↓ MOL2 SDF SMILES Flexibase

36969340

Analogs

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Popular Name: (2S)-6-[[(2S,6S)-2,6-dimethylcyclohexyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (2S)-6-[[(2S,6S)-2,6-dimethylcyc…

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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	5.89	-5.56	2	4	0	50	288.391	2	↓ MOL2 SDF SMILES Flexibase

36969342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-[[(2R,6R)-2,6-dimethylcyclohexyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (2S)-6-[[(2R,6R)-2,6-dimethylcyc…

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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	5.89	-5.48	2	4	0	50	288.391	2	↓ MOL2 SDF SMILES Flexibase

36969429

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-(cyclohexylamino)-2-methyl-4H-1,4-benzoxazin-3-one (2R)-6-(cyclohexylamino)-2-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)	3.76	4.67	-5.55	2	4	0	50	260.337	2	↓ MOL2 SDF SMILES Flexibase

36969431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-(cyclohexylamino)-2-methyl-4H-1,4-benzoxazin-3-one (2S)-6-(cyclohexylamino)-2-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)	3.76	4.57	-5.76	2	4	0	50	260.337	2	↓ MOL2 SDF SMILES Flexibase

70111591

Analogs

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Popular Name: 7-amino-6-[[(1S,2R,4R)-2,4-dimethylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one 7-amino-6-[[(1S,2R,4R)-2,4-dimet…

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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	3.72	-6.63	4	5	0	76	289.379	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	3.6	-51.5	5	5	1	78	290.387	2	↓ MOL2 SDF SMILES Flexibase

70111592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-6-[[(1S,2R,4S)-2,4-dimethylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one 7-amino-6-[[(1S,2R,4S)-2,4-dimet…

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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	3.09	-6.73	4	5	0	76	289.379	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	2.98	-50.93	5	5	1	78	290.387	2	↓ MOL2 SDF SMILES Flexibase

70111593

Analogs

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Popular Name: 7-amino-6-[[(1R,2R,4R)-2,4-dimethylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one 7-amino-6-[[(1R,2R,4R)-2,4-dimet…

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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	3.42	-6.69	4	5	0	76	289.379	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	3.3	-51.25	5	5	1	78	290.387	2	↓ MOL2 SDF SMILES Flexibase

70111594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-amino-6-[[(1R,2R,4S)-2,4-dimethylcyclohexyl]amino]-4H-1,4-benzoxazin-3-one 7-amino-6-[[(1R,2R,4S)-2,4-dimet…

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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	3.18	-6.78	4	5	0	76	289.379	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	3.07	-51.48	5	5	1	78	290.387	2	↓ MOL2 SDF SMILES Flexibase

48970147

Analogs

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Popular Name: 7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one 7-amino-6-[methyl-(4-methylcyclo…

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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)	2.15	4	-6.02	3	5	0	68	289.379	2	↓ MOL2 SDF SMILES Flexibase

37220252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S,2R)-2-methoxycyclohexyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S,2R)-2-methoxycyclohexyl]…

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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	3.25	-6.95	2	5	0	60	276.336	3	↓ MOL2 SDF SMILES Flexibase

37220254

Analogs

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Popular Name: 6-[[(1S,2S)-2-methoxycyclohexyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S,2S)-2-methoxycyclohexyl]…

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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	2.95	-7.02	2	5	0	60	276.336	3	↓ MOL2 SDF SMILES Flexibase

37220256

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R,2R)-2-methoxycyclohexyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R,2R)-2-methoxycyclohexyl]…

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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	2.94	-7.1	2	5	0	60	276.336	3	↓ MOL2 SDF SMILES Flexibase

37220258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R,2S)-2-methoxycyclohexyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R,2S)-2-methoxycyclohexyl]…

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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	3.25	-7.06	2	5	0	60	276.336	3	↓ MOL2 SDF SMILES Flexibase

37281465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-[[(1R,2S)-2-methoxycyclohexyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (2R)-6-[[(1R,2S)-2-methoxycycloh…

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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)	3.22	4.02	-6.54	2	5	0	60	290.363	3	↓ MOL2 SDF SMILES Flexibase

37281466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-[[(1R,2S)-2-methoxycyclohexyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (2S)-6-[[(1R,2S)-2-methoxycycloh…

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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)	3.22	3.92	-6.7	2	5	0	60	290.363	3	↓ MOL2 SDF SMILES Flexibase

37281468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-[[(1S,2S)-2-methoxycyclohexyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (2R)-6-[[(1S,2S)-2-methoxycycloh…

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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)	3.22	3.72	-6.48	2	5	0	60	290.363	3	↓ MOL2 SDF SMILES Flexibase

37281469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-[[(1S,2S)-2-methoxycyclohexyl]amino]-2-methyl-4H-1,4-benzoxazin-3-one (2S)-6-[[(1S,2S)-2-methoxycycloh…

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Activity (Go SEA)

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)	3.22	3.62	-6.68	2	5	0	60	290.363	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 24380 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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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