ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.03	1.38	-14.7	4	9	0	128	343.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	-1.46	-61.23	3	9	-1	135	342.335	4	↓ MOL2 SDF SMILES Flexibase

41546055

Analogs

41546052

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Popular Name: (2S)-N-(3-carbamoyl-1-ethyl-pyrazol-4-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-(3-carbamoyl-1-ethyl-pyra…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.03	-0.03	-13.35	4	9	0	128	343.343	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	-1.44	-52.56	3	9	-1	135	342.335	4	↓ MOL2 SDF SMILES Flexibase

41546058

Analogs

41546061

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Popular Name: (2R)-N-[1-ethyl-3-(propylcarbamoyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-[1-ethyl-3-(propylcarbamo…

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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)	1.29	4.47	-14.22	3	9	0	114	385.424	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	1.64	-62.03	2	9	-1	121	384.416	6	↓ MOL2 SDF SMILES Flexibase

41546061

Analogs

41546058

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[1-ethyl-3-(propylcarbamoyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-[1-ethyl-3-(propylcarbamo…

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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)	1.29	3.06	-12.79	3	9	0	114	385.424	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	1.65	-53.31	2	9	-1	121	384.416	6	↓ MOL2 SDF SMILES Flexibase

41546064

Analogs

41546066

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Popular Name: (2R)-N-[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxa (2R)-N-[1-ethyl-3-(2-methoxyethy…

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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)	0.39	2.79	-15.45	3	10	0	124	401.423	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.58	-0.05	-63.46	2	10	-1	130	400.415	7	↓ MOL2 SDF SMILES Flexibase

41546066

Analogs

41546064

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxa (2S)-N-[1-ethyl-3-(2-methoxyethy…

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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)	0.39	1.38	-14.04	3	10	0	124	401.423	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.58	-0.03	-54.8	2	10	-1	130	400.415	7	↓ MOL2 SDF SMILES Flexibase

41546069

Analogs

41546072
36367175
36367176

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Popular Name: (2S)-2-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-2-methyl-N-[1-methyl-3-(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)	0.03	0.59	-13.88	3	9	0	114	343.343	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	-0.83	-53.35	2	9	-1	121	342.335	3	↓ MOL2 SDF SMILES Flexibase

41546072

Analogs

36367175
36367176
41546069

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-2-methyl-N-[1-methyl-3-(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)	0.03	2	-15.28	3	9	0	114	343.343	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	-0.84	-62.09	2	9	-1	121	342.335	3	↓ MOL2 SDF SMILES Flexibase

41546169

Analogs

41546172
36354038
36358376
36358377

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Popular Name: (2R)-N-(1-ethyl-5-methyl-pyrazol-4-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-(1-ethyl-5-methyl-pyrazol…

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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)	1.20	4.88	-18.43	2	7	0	85	314.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	1.86	-62.1	1	7	-1	92	313.337	3	↓ MOL2 SDF SMILES Flexibase

41546172

Analogs

36358376
36358377
36358775

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(1-ethyl-5-methyl-pyrazol-4-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-(1-ethyl-5-methyl-pyrazol…

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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)	1.20	3.48	-17.39	2	7	0	85	314.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	1.87	-50.05	1	7	-1	92	313.337	3	↓ MOL2 SDF SMILES Flexibase

41547670

Analogs

41547673

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(3-carbamoyl-1-ethyl-pyrazol-4-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-(3-carbamoyl-1-ethyl-pyra…

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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)	0.46	2.04	-14.24	4	9	0	128	357.37	4	↓ MOL2 SDF SMILES Flexibase

41547673

Analogs

41547670

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(3-carbamoyl-1-ethyl-pyrazol-4-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-(3-carbamoyl-1-ethyl-pyra…

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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)	0.46	0.63	-12.95	4	9	0	128	357.37	4	↓ MOL2 SDF SMILES Flexibase

41547676

Analogs

41547679

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Popular Name: (2R)-N-[1-ethyl-3-(propylcarbamoyl)pyrazol-4-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-[1-ethyl-3-(propylcarbamo…

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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	5.14	-13.84	3	9	0	114	399.451	6	↓ MOL2 SDF SMILES Flexibase

41547679

Analogs

41547676

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[1-ethyl-3-(propylcarbamoyl)pyrazol-4-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-[1-ethyl-3-(propylcarbamo…

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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	3.72	-12.44	3	9	0	114	399.451	6	↓ MOL2 SDF SMILES Flexibase

41547682

Analogs

41547685

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-car (2R)-N-[1-ethyl-3-(2-methoxyethy…

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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)	0.82	3.46	-15.02	3	10	0	124	415.45	7	↓ MOL2 SDF SMILES Flexibase

41547685

Analogs

41547682

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-car (2S)-N-[1-ethyl-3-(2-methoxyethy…

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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)	0.82	2.05	-13.7	3	10	0	124	415.45	7	↓ MOL2 SDF SMILES Flexibase

41547688

Analogs

41547691

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2,6-dimethyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamid (2R)-2,6-dimethyl-N-[1-methyl-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)	0.46	2.68	-14.8	3	9	0	114	357.37	3	↓ MOL2 SDF SMILES Flexibase

41547691

Analogs

41547688

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2,6-dimethyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carboxamid (2S)-2,6-dimethyl-N-[1-methyl-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)	0.46	1.26	-13.51	3	9	0	114	357.37	3	↓ MOL2 SDF SMILES Flexibase

41547794

Analogs

41547797

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Popular Name: (2R)-N-(1-ethyl-5-methyl-pyrazol-4-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-(1-ethyl-5-methyl-pyrazol…

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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)	1.62	5.55	-17.99	2	7	0	85	328.372	3	↓ MOL2 SDF SMILES Flexibase

41547797

Analogs

41547794

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(1-ethyl-5-methyl-pyrazol-4-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-(1-ethyl-5-methyl-pyrazol…

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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)	1.62	4.14	-17.13	2	7	0	85	328.372	3	↓ MOL2 SDF SMILES Flexibase

41548816

Analogs

41548818
36358376
36358377

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-chloro-2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzoxazine-2-carboxamide (2R)-6-chloro-2-methyl-3-oxo-N-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.70	5.25	-17.79	2	7	0	85	348.79	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	2.1	-54.42	1	7	-1	92	347.782	2	↓ MOL2 SDF SMILES Flexibase

41548818

Analogs

36358376
36358377
41548816

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Popular Name: (2S)-6-chloro-2-methyl-3-oxo-N-(1,3,5-trimethylpyrazol-4-yl)-4H-1,4-benzoxazine-2-carboxamide (2S)-6-chloro-2-methyl-3-oxo-N-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.70	3.72	-16.64	2	7	0	85	348.79	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	2.11	-45.57	1	7	-1	92	347.782	2	↓ MOL2 SDF SMILES Flexibase

41549218

Analogs

41549220

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(3-carbamoyl-1-ethyl-pyrazol-4-yl)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-N-(3-carbamoyl-1-ethyl-pyra…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.69	1.88	-13.16	4	9	0	128	377.788	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	-0.93	-56.18	3	9	-1	135	376.78	4	↓ MOL2 SDF SMILES Flexibase

41549220

Analogs

41549218

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(3-carbamoyl-1-ethyl-pyrazol-4-yl)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-N-(3-carbamoyl-1-ethyl-pyra…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.69	0.47	-11.7	4	9	0	128	377.788	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	-0.92	-47.93	3	9	-1	135	376.78	4	↓ MOL2 SDF SMILES Flexibase

41549222

Analogs

41549224

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-chloro-N-[1-ethyl-3-(propylcarbamoyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbox (2R)-6-chloro-N-[1-ethyl-3-(prop…

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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)	1.94	4.99	-12.56	3	9	0	114	419.869	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	2.16	-56.9	2	9	-1	121	418.861	6	↓ MOL2 SDF SMILES Flexibase

41549224

Analogs

41549222

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-chloro-N-[1-ethyl-3-(propylcarbamoyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbox (2S)-6-chloro-N-[1-ethyl-3-(prop…

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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)	1.94	3.57	-11.02	3	9	0	114	419.869	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	2.17	-48.64	2	9	-1	121	418.861	6	↓ MOL2 SDF SMILES Flexibase

41549226

Analogs

41549228

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Popular Name: (2R)-6-chloro-N-[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine- (2R)-6-chloro-N-[1-ethyl-3-(2-me…

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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	3.31	-13.87	3	10	0	124	435.868	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	0.48	-58.22	2	10	-1	130	434.86	7	↓ MOL2 SDF SMILES Flexibase

41549228

Analogs

41549226

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-chloro-N-[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]-2-methyl-3-oxo-4H-1,4-benzoxazine- (2S)-6-chloro-N-[1-ethyl-3-(2-me…

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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	1.89	-12.26	3	10	0	124	435.868	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	0.49	-50.18	2	10	-1	130	434.86	7	↓ MOL2 SDF SMILES Flexibase

41549230

Analogs

41549232

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-chloro-2-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carbo (2S)-6-chloro-2-methyl-N-[1-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)	0.69	1.13	-12.15	3	9	0	114	377.788	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	-0.3	-48.75	2	9	-1	121	376.78	3	↓ MOL2 SDF SMILES Flexibase

41549232

Analogs

41549230

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-chloro-2-methyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-oxo-4H-1,4-benzoxazine-2-carbo (2R)-6-chloro-2-methyl-N-[1-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)	0.69	2.53	-13.69	3	9	0	114	377.788	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	-0.31	-57.02	2	9	-1	121	376.78	3	↓ MOL2 SDF SMILES Flexibase

41549313

Analogs

41549315

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-chloro-N-(1-ethyl-5-methyl-pyrazol-4-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-6-chloro-N-(1-ethyl-5-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)	1.85	5.4	-17.64	2	7	0	85	348.79	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	2.39	-57.23	1	7	-1	92	347.782	3	↓ MOL2 SDF SMILES Flexibase

41549315

Analogs

41549313

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-chloro-N-(1-ethyl-5-methyl-pyrazol-4-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-6-chloro-N-(1-ethyl-5-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)	1.85	3.99	-16.77	2	7	0	85	348.79	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	2.39	-45.84	1	7	-1	92	347.782	3	↓ MOL2 SDF SMILES Flexibase

41549424

Analogs

41549426
36358775
36358776

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-chloro-N-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-6-chloro-N-(1-ethyl-3,5-dim…

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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)	2.07	6.13	-17.08	2	7	0	85	362.817	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	2.97	-55.76	1	7	-1	92	361.809	3	↓ MOL2 SDF SMILES Flexibase

41549426

Analogs

36358775
36358776
41549424

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-chloro-N-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-6-chloro-N-(1-ethyl-3,5-dim…

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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)	2.07	4.59	-16.16	2	7	0	85	362.817	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	2.98	-45.36	1	7	-1	92	361.809	3	↓ MOL2 SDF SMILES Flexibase

41549531

Analogs

41549533
36354038

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-chloro-N-(1-isopropyl-3,5-dimethyl-pyrazol-4-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxam (2R)-6-chloro-N-(1-isopropyl-3,5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.44	6.81	-17.31	2	7	0	85	376.844	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	3.67	-55.06	1	7	-1	92	375.836	3	↓ MOL2 SDF SMILES Flexibase

41549533

Analogs

36354038
41549531

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-chloro-N-(1-isopropyl-3,5-dimethyl-pyrazol-4-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxam (2S)-6-chloro-N-(1-isopropyl-3,5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.44	5.29	-16.16	2	7	0	85	376.844	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	3.67	-46.07	1	7	-1	92	375.836	3	↓ MOL2 SDF SMILES Flexibase

41549535

Analogs

41549537

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-chloro-N-(1-ethylpyrazol-4-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-6-chloro-N-(1-ethylpyrazol-…

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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)	1.63	4.89	-17.54	2	7	0	85	334.763	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	1.9	-55.36	1	7	-1	92	333.755	3	↓ MOL2 SDF SMILES Flexibase

41549537

Analogs

41549535

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-chloro-N-(1-ethylpyrazol-4-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-6-chloro-N-(1-ethylpyrazol-…

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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)	1.63	3.49	-16.74	2	7	0	85	334.763	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	1.91	-44.36	1	7	-1	92	333.755	3	↓ MOL2 SDF SMILES Flexibase

41549539

Analogs

41549541

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-chloro-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-6-chloro-2-methyl-N-(1-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.25	2.62	-16.91	2	7	0	85	320.736	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	1.04	-44.23	1	7	-1	92	319.728	2	↓ MOL2 SDF SMILES Flexibase

41549541

Analogs

41549539

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-chloro-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-6-chloro-2-methyl-N-(1-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.25	4.03	-17.65	2	7	0	85	320.736	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	1.04	-55.1	1	7	-1	92	319.728	2	↓ MOL2 SDF SMILES Flexibase

41549543

Analogs

41549545

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-6-chloro-N-(1-isopropylpyrazol-4-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2R)-6-chloro-N-(1-isopropylpyra…

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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)	1.99	5.4	-16.77	2	7	0	85	348.79	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	2.43	-55.68	1	7	-1	92	347.782	3	↓ MOL2 SDF SMILES Flexibase

41549545

Analogs

41549543

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-6-chloro-N-(1-isopropylpyrazol-4-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (2S)-6-chloro-N-(1-isopropylpyra…

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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)	1.99	4	-15.94	2	7	0	85	348.79	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	2.43	-44.79	1	7	-1	92	347.782	3	↓ MOL2 SDF SMILES Flexibase

41549547

Analogs

41549549
36367175
36367176

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(3-carbamoyl-1,5-dimethyl-pyrazol-4-yl)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxam (2R)-N-(3-carbamoyl-1,5-dimethyl…

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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)	0.53	1.56	-15.48	4	9	0	128	377.788	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	-1.46	-65.01	3	9	-1	135	376.78	3	↓ MOL2 SDF SMILES Flexibase

41549549

Analogs

36367175
36367176
41549547

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(3-carbamoyl-1,5-dimethyl-pyrazol-4-yl)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxam (2S)-N-(3-carbamoyl-1,5-dimethyl…

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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)	0.53	0.1	-13.48	4	9	0	128	377.788	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	-1.46	-53.36	3	9	-1	135	376.78	3	↓ MOL2 SDF SMILES Flexibase

41549579

Analogs

41549581

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(5-carbamoyl-1,3-dimethyl-pyrazol-4-yl)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxam (2R)-N-(5-carbamoyl-1,3-dimethyl…

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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)	0.53	1.19	-15.9	4	9	0	128	377.788	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	-1.87	-51.48	3	9	-1	135	376.78	3	↓ MOL2 SDF SMILES Flexibase

41549581

Analogs

41549579

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(5-carbamoyl-1,3-dimethyl-pyrazol-4-yl)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxam (2S)-N-(5-carbamoyl-1,3-dimethyl…

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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)	0.53	-0.15	-14.77	4	9	0	128	377.788	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	-1.88	-44.05	3	9	-1	135	376.78	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 546937
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 = 546937 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=546937&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": "546937"        

    });
</script>

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