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ZINC Item

Suppliers, Protomers, & Similar Substances

20125491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2,4-dimethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one 6-[(2,4-dimethylphenyl)methylami…

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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)	3.04	5.59	-7.97	2	4	0	50	282.343	3	↓ MOL2 SDF SMILES Flexibase

20125492

Analogs

43477109

Draw Identity 99% 90% 80% 70%

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

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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)	1.74	1.42	-11.86	3	5	0	71	270.288	3	↓ MOL2 SDF SMILES Flexibase

20125493

Analogs

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Popular Name: 6-[(2-chlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one 6-[(2-chlorophenyl)methylamino]-…

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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)	2.85	4.7	-8.39	2	4	0	50	288.734	3	↓ MOL2 SDF SMILES Flexibase

20125494

Analogs

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Popular Name: 6-[(4-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one 6-[(4-bromophenyl)methylamino]-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)	3.03	4.91	-8.78	2	4	0	50	333.185	3	↓ MOL2 SDF SMILES Flexibase

20125495

Analogs

43388471
43477109

Draw Identity 99% 90% 80% 70%

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

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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	4.81	-8.84	2	4	0	50	288.734	3	↓ MOL2 SDF SMILES Flexibase

20125496

Analogs

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

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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)	2.38	4.36	-9.53	2	4	0	50	272.279	3	↓ MOL2 SDF SMILES Flexibase

20125497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one 6-[(3-bromophenyl)methylamino]-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)	3.00	4.9	-8.83	2	4	0	50	333.185	3	↓ MOL2 SDF SMILES Flexibase

20125498

Analogs

43477109

Draw Identity 99% 90% 80% 70%

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

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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)	2.28	3.61	-9.67	2	5	0	60	284.315	4	↓ MOL2 SDF SMILES Flexibase

20125499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2,4-difluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one 6-[(2,4-difluorophenyl)methylami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.47	4.37	-9.8	2	4	0	50	290.269	3	↓ MOL2 SDF SMILES Flexibase

20125500

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.25	3.62	-9.67	2	5	0	60	284.315	4	↓ MOL2 SDF SMILES Flexibase

20125501

Analogs

43388471

Draw Identity 99% 90% 80% 70%

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

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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	4.36	-9.51	2	4	0	50	272.279	3	↓ MOL2 SDF SMILES Flexibase

20125502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2-methoxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one 6-[(2-methoxyphenyl)methylamino]…

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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)	2.23	3.64	-8.87	2	5	0	60	284.315	4	↓ MOL2 SDF SMILES Flexibase

20125503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(o-tolylmethylamino)-4H-1,4-benzoxazin-3-one 6-(o-tolylmethylamino)-4H-1,4-be…

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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)	2.62	4.92	-7.96	2	4	0	50	268.316	3	↓ MOL2 SDF SMILES Flexibase

20125504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(p-tolylmethylamino)-4H-1,4-benzoxazin-3-one 6-(p-tolylmethylamino)-4H-1,4-be…

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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)	2.67	4.96	-8.04	2	4	0	50	268.316	3	↓ MOL2 SDF SMILES Flexibase

20125505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(m-tolylmethylamino)-4H-1,4-benzoxazin-3-one 6-(m-tolylmethylamino)-4H-1,4-be…

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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)	2.64	4.95	-8.04	2	4	0	50	268.316	3	↓ MOL2 SDF SMILES Flexibase

20125506

Analogs

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Popular Name: 6-[(4-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one 6-[(4-ethylphenyl)methylamino]-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)	3.13	5.72	-7.9	2	4	0	50	282.343	4	↓ MOL2 SDF SMILES Flexibase

20125507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2,6-difluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one 6-[(2,6-difluorophenyl)methylami…

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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)	2.45	4.33	-9.34	2	4	0	50	290.269	3	↓ MOL2 SDF SMILES Flexibase

20125508

Analogs

43388471

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3,4-difluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one 6-[(3,4-difluorophenyl)methylami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.47	4.41	-11.66	2	4	0	50	290.269	3	↓ MOL2 SDF SMILES Flexibase

20125539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3,4-dihydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one 6-[(3,4-dihydroxyphenyl)methylam…

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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)	1.25	-0.55	-14.04	4	6	0	91	286.287	3	↓ MOL2 SDF SMILES Flexibase

20125545

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]benzonitrile 3-[[(3-oxo-4H-1,4-benzoxazin-6-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)	1.95	4.67	-12.69	2	5	0	74	279.299	3	↓ MOL2 SDF SMILES Flexibase

20125546

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one 6-[(2-hydroxyphenyl)methylamino]…

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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)	2.16	1.61	-10.33	3	5	0	71	270.288	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	2.23	-42.37	2	5	-1	73	269.28	3	↓ MOL2 SDF SMILES Flexibase

20125547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2,4-dihydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one 6-[(2,4-dihydroxyphenyl)methylam…

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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)	1.66	-1.43	-15.04	4	6	0	91	286.287	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	-0.65	-43.79	3	6	-1	94	285.279	3	↓ MOL2 SDF SMILES Flexibase

20125548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R)-1-(4-bromophenyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R)-1-(4-bromophenyl)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)	3.59	5.64	-9.22	2	4	0	50	347.212	3	↓ MOL2 SDF SMILES Flexibase

20125549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S)-1-(4-bromophenyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S)-1-(4-bromophenyl)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)	3.59	5.64	-9.19	2	4	0	50	347.212	3	↓ MOL2 SDF SMILES Flexibase

20125550

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R)-1-phenylethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R)-1-phenylethyl]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)	2.78	5.01	-8.41	2	4	0	50	268.316	3	↓ MOL2 SDF SMILES Flexibase

20125551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S)-1-phenylethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S)-1-phenylethyl]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)	2.78	5.02	-8.38	2	4	0	50	268.316	3	↓ MOL2 SDF SMILES Flexibase

20125552

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R)-1-(3-bromophenyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R)-1-(3-bromophenyl)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)	3.56	5.63	-8.8	2	4	0	50	347.212	3	↓ MOL2 SDF SMILES Flexibase

20125553

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S)-1-(3-bromophenyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S)-1-(3-bromophenyl)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)	3.56	5.62	-9.28	2	4	0	50	347.212	3	↓ MOL2 SDF SMILES Flexibase

20125554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R)-1-(p-tolyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R)-1-(p-tolyl)ethyl]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)	3.23	5.68	-8.48	2	4	0	50	282.343	3	↓ MOL2 SDF SMILES Flexibase

20125555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S)-1-(p-tolyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S)-1-(p-tolyl)ethyl]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)	3.23	5.69	-8.42	2	4	0	50	282.343	3	↓ MOL2 SDF SMILES Flexibase

20125556

Analogs

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Popular Name: 6-[[(1R)-1-phenylpropyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R)-1-phenylpropyl]amino]-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)	3.28	5.38	-8.34	2	4	0	50	282.343	4	↓ MOL2 SDF SMILES Flexibase

20125557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S)-1-phenylpropyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S)-1-phenylpropyl]amino]-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)	3.28	5.38	-8.33	2	4	0	50	282.343	4	↓ MOL2 SDF SMILES Flexibase

20125558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R)-1-(4-hydroxyphenyl)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)	2.30	2.15	-12.1	3	5	0	71	284.315	3	↓ MOL2 SDF SMILES Flexibase

20125559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S)-1-(4-hydroxyphenyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S)-1-(4-hydroxyphenyl)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)	2.30	2.15	-12.17	3	5	0	71	284.315	3	↓ MOL2 SDF SMILES Flexibase

20125562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R)-1-(2-hydroxyphenyl)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)	2.72	2.25	-11.71	3	5	0	71	284.315	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	3.04	-45.65	2	5	-1	73	283.307	3	↓ MOL2 SDF SMILES Flexibase

20125563

Analogs

21805317
21805320

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S)-1-(2-hydroxyphenyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S)-1-(2-hydroxyphenyl)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)	2.72	2.24	-11.71	3	5	0	71	284.315	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	3.01	-45.52	2	5	-1	73	283.307	3	↓ MOL2 SDF SMILES Flexibase

20125572

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R)-1-(2-fluorophenyl)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)	2.89	5.08	-9.81	2	4	0	50	286.306	3	↓ MOL2 SDF SMILES Flexibase

20125573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S)-1-(2-fluorophenyl)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)	2.89	5.09	-9.84	2	4	0	50	286.306	3	↓ MOL2 SDF SMILES Flexibase

20125575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R)-1-(4-fluorophenyl)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)	2.94	5.08	-9.97	2	4	0	50	286.306	3	↓ MOL2 SDF SMILES Flexibase

20125576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S)-1-(4-fluorophenyl)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)	2.94	5.09	-9.99	2	4	0	50	286.306	3	↓ MOL2 SDF SMILES Flexibase

20125577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R)-1-(2-bromophenyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R)-1-(2-bromophenyl)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)	3.54	5.51	-9.23	2	4	0	50	347.212	3	↓ MOL2 SDF SMILES Flexibase

20125578

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S)-1-(2-bromophenyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S)-1-(2-bromophenyl)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)	3.54	5.53	-9.17	2	4	0	50	347.212	3	↓ MOL2 SDF SMILES Flexibase

20125587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]benzonitrile 4-[[(3-oxo-4H-1,4-benzoxazin-6-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)	1.97	4.68	-12.58	2	5	0	74	279.299	3	↓ MOL2 SDF SMILES Flexibase

20125591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R)-1-(3-hydroxyphenyl)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)	2.27	2.13	-12.33	3	5	0	71	284.315	3	↓ MOL2 SDF SMILES Flexibase

20125592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S)-1-(3-hydroxyphenyl)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)	2.27	2.13	-12.33	3	5	0	71	284.315	3	↓ MOL2 SDF SMILES Flexibase

20125593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R)-1-(o-tolyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R)-1-(o-tolyl)ethyl]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)	3.18	5.55	-8.61	2	4	0	50	282.343	3	↓ MOL2 SDF SMILES Flexibase

20125594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S)-1-(o-tolyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1S)-1-(o-tolyl)ethyl]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)	3.18	5.55	-8.58	2	4	0	50	282.343	3	↓ MOL2 SDF SMILES Flexibase

20125597

Analogs

43477109

Draw Identity 99% 90% 80% 70%

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

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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)	2.87	4.8	-8.82	2	4	0	50	288.734	3	↓ MOL2 SDF SMILES Flexibase

20125598

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.72	1.42	-11.77	3	5	0	71	270.288	3	↓ MOL2 SDF SMILES Flexibase

20125602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-4H-1,4-benzoxazin-3-one 6-[[(1R)-1-(3-fluorophenyl)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)	2.92	5.08	-10	2	4	0	50	286.306	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 = 24373 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=24373&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": "24373"        

    });
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