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)	3.65	8.84	-40.61	4	7	1	87	445.469	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	8.38	-15.49	3	7	0	85	444.461	7	↓ MOL2 SDF SMILES Flexibase

36643616

Analogs

36643618

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl dimethyl

Find On: PubMed — Wikipedia — Google

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)	3.16	10.74	-16.72	0	7	0	76	382.347	5	↓ MOL2 SDF SMILES Flexibase

36643618

Analogs

36643616

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl dimethyl

Find On: PubMed — Wikipedia — Google

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)	3.16	10.75	-16.72	0	7	0	76	382.347	5	↓ MOL2 SDF SMILES Flexibase

59817215

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-bromo-3-(4-chloro-2-fluoro-phenyl)-1,2,4,5,6,7-hexahydroindazole (3R)-3-bromo-3-(4-chloro-2-fluor…

Find On: PubMed — Wikipedia — Google

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)	4.84	7.21	-3.5	2	2	0	24	331.616	1	↓ MOL2 SDF SMILES Flexibase

59817219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-bromo-3-(4-chloro-2-fluoro-phenyl)-1,2,4,5,6,7-hexahydroindazole (3S)-3-bromo-3-(4-chloro-2-fluor…

Find On: PubMed — Wikipedia — Google

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)	4.84	7.21	-3.52	2	2	0	24	331.616	1	↓ MOL2 SDF SMILES Flexibase

59817235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2,3,4,5-tetrahydro-1H-indazole-3-carbonitrile (3S)-2,3,4,5-tetrahydro-1H-indaz…

Find On: PubMed — Wikipedia — Google

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)	1.22	2.71	-5.42	2	3	0	48	147.181	0	↓ MOL2 SDF SMILES Flexibase

59817241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-2,3,4,5-tetrahydro-1H-indazole-3-carbonitrile (3R)-2,3,4,5-tetrahydro-1H-indaz…

Find On: PubMed — Wikipedia — Google

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)	1.22	2.78	-7.1	2	3	0	48	147.181	0	↓ MOL2 SDF SMILES Flexibase

1782901

Analogs

9007684
9007685

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-5-(4-allyloxyphenyl)-9-bromo-2-phenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-5-(4-allyloxyphenyl)-9…

Find On: PubMed — Wikipedia — Google

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)	6.31	11.27	-6.14	1	4	0	34	461.359	5	↓ MOL2 SDF SMILES Flexibase

1782906

Analogs

9007686
9007687

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bR)-9-bromo-2-(4-chlorophenyl)-5-p-cumenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bR)-9-bromo-2-(4-chlorophe…

Find On: PubMed — Wikipedia — Google

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)	7.80	13.62	-4.79	1	3	0	24	481.821	3	↓ MOL2 SDF SMILES Flexibase

1782999

Analogs

9007615
9007616

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-p-phenetyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5S,10bR)-9-chloro-2-(4-methoxyp…

Find On: PubMed — Wikipedia — Google

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)	5.97	9.9	-7.49	1	5	0	43	434.923	5	↓ MOL2 SDF SMILES Flexibase

1783153

Analogs

9007708
9007709

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-9-bromo-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-9-bromo-2-phenyl-5-(4-…

Find On: PubMed — Wikipedia — Google

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)	6.55	11.49	-5.9	1	4	0	34	463.375	5	↓ MOL2 SDF SMILES Flexibase

1783264

Analogs

9044231
9044237

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-2-besyl-5-phenyl-3-pyrazolin-3-yl]-2-chloro-7-ethoxy-quinoline 3-[(3R)-2-besyl-5-phenyl-3-pyraz…

Find On: PubMed — Wikipedia — Google

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)	5.66	-4.68	-14.03	1	6	0	71	492	6	↓ MOL2 SDF SMILES Flexibase

1783267

Analogs

9044231
9044237

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-2-besyl-5-phenyl-3-pyrazolin-3-yl]-2-chloro-7-ethoxy-quinoline 3-[(3S)-2-besyl-5-phenyl-3-pyraz…

Find On: PubMed — Wikipedia — Google

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)	5.66	-5.16	-16.1	1	6	0	71	492	6	↓ MOL2 SDF SMILES Flexibase

14008070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-1-(1,3-benzoxazol-2-yl)-2,3-dihydro-1H-pyrazole-4-carbonitrile 5-amino-1-(1,3-benzoxazol-2-yl)-…

Find On: PubMed — Wikipedia — Google

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)	0.30	2.8	-8.65	3	6	0	91	227.227	1	↓ MOL2 SDF SMILES Flexibase

1784583

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-(6-bromo-2-hydroxy-4-phenyl-3-quinolyl)-5-(3-nitrophenyl)-2,5-dihydropyrazol-1-yl]-4-oxo-butano 4-[3-(6-bromo-2-hydroxy-4-phenyl…

Find On: PubMed — Wikipedia — Google

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)	4.39	-3.22	-59.13	2	10	-1	151	588.394	7	↓ MOL2 SDF SMILES Flexibase

1784934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-2-(4-butoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-2-(4-butoxyphenyl)-5-(…

Find On: PubMed — Wikipedia — Google

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)	6.49	-1.04	-7.07	1	4	0	33	416.496	6	↓ MOL2 SDF SMILES Flexibase

1784939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-5-(4-amoxyphenyl)-2-phenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5S,10bR)-5-(4-amoxyphenyl)-2-ph…

Find On: PubMed — Wikipedia — Google

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)	6.83	-1.69	-6.88	1	4	0	33	412.533	7	↓ MOL2 SDF SMILES Flexibase

1785588

Analogs

9007742
9007743

Draw Identity 99% 90% 80% 70%

Popular Name: (10bR)-1'-benzyl-2-(3,4-dichlorophenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piper (10bR)-1'-benzyl-2-(3,4-dichloro…

Find On: PubMed — Wikipedia — Google

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)	6.42	14.27	-41.5	2	4	1	29	479.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.42	12.05	-7.01	1	4	0	28	478.423	3	↓ MOL2 SDF SMILES Flexibase

1785590

Analogs

9007742
9007743

Draw Identity 99% 90% 80% 70%

Popular Name: (10bS)-1'-benzyl-2-(3,4-dichlorophenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piper (10bS)-1'-benzyl-2-(3,4-dichloro…

Find On: PubMed — Wikipedia — Google

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)	6.42	14.27	-41.47	2	4	1	29	479.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.42	12.05	-7.03	1	4	0	28	478.423	3	↓ MOL2 SDF SMILES Flexibase

1785770

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-5-(2-chlorophenyl)-9-methoxy-2-phenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-5-(2-chlorophenyl)-9-m…

Find On: PubMed — Wikipedia — Google

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)	5.49	-2.14	-7.42	1	4	0	33	390.87	3	↓ MOL2 SDF SMILES Flexibase

1785985

Analogs

9007755
9007756

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-2-besyl-5-(p-tolyl)-3-pyrazolin-3-yl]-2-chloro-7-methyl-quinoline 3-[(3R)-2-besyl-5-(p-tolyl)-3-py…

Find On: PubMed — Wikipedia — Google

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)	6.12	-4.07	-13.05	1	5	0	62	476.001	4	↓ MOL2 SDF SMILES Flexibase

1785988

Analogs

9007755
9007756

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-2-besyl-5-(p-tolyl)-3-pyrazolin-3-yl]-2-chloro-7-methyl-quinoline 3-[(3S)-2-besyl-5-(p-tolyl)-3-py…

Find On: PubMed — Wikipedia — Google

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)	6.12	-4.55	-14.35	1	5	0	62	476.001	4	↓ MOL2 SDF SMILES Flexibase

1786166

Analogs

12275916
12275919

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-5-(2,4-dichlorophenyl)-2-phenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-5-(2,4-dichlorophenyl)…

Find On: PubMed — Wikipedia — Google

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)	6.11	-2.35	-5.56	1	3	0	24	395.289	2	↓ MOL2 SDF SMILES Flexibase

1786499

Analogs

9007785

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-2-(4-allyloxyphenyl)-9-bromo-5-(2-chlorophenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzo (5S,10bR)-2-(4-allyloxyphenyl)-9…

Find On: PubMed — Wikipedia — Google

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)	6.94	11.28	-6.25	1	4	0	34	495.804	5	↓ MOL2 SDF SMILES Flexibase

1786562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5R)-3-(4-bromophenyl)-5-(1,3-diphenylpyrazol-4-yl)-3-pyrazolin-1-yl]-5-keto-valerate 5-[(5R)-3-(4-bromophenyl)-5-(1,3…

Find On: PubMed — Wikipedia — Google

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)	5.13	0	-63.66	1	7	-1	90	556.44	8	↓ MOL2 SDF SMILES Flexibase

1786564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5S)-3-(4-bromophenyl)-5-(1,3-diphenylpyrazol-4-yl)-3-pyrazolin-1-yl]-5-keto-valerate 5-[(5S)-3-(4-bromophenyl)-5-(1,3…

Find On: PubMed — Wikipedia — Google

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)	5.13	16.35	-60.39	1	7	-1	90	556.44	8	↓ MOL2 SDF SMILES Flexibase

1787535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-5-(4-butoxyphenyl)-9-chloro-2-(p-tolyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-5-(4-butoxyphenyl)-9-c…

Find On: PubMed — Wikipedia — Google

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)	7.42	12.84	-5.9	1	4	0	34	446.978	6	↓ MOL2 SDF SMILES Flexibase

1787657

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5R,10bS)-7,9-dibromo-2-(2-thienyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoic- 4-[(5R,10bS)-7,9-dibromo-2-(2-th…

Find On: PubMed — Wikipedia — Google

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)	6.42	10.94	-7.68	1	5	0	51	548.256	4	↓ MOL2 SDF SMILES Flexibase

1787886

Analogs

9007615
9007616

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-9-chloro-2,5-bis(4-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5S,10bR)-9-chloro-2,5-bis(4-met…

Find On: PubMed — Wikipedia — Google

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)	5.60	8.96	-8.6	1	5	0	43	420.896	4	↓ MOL2 SDF SMILES Flexibase

1787912

Analogs

9007890
9007891
9008585
9008586

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bR)-5-[4-(4-chlorobenzyl)oxyphenyl]-2-(p-tolyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazi (5R,10bR)-5-[4-(4-chlorobenzyl)o…

Find On: PubMed — Wikipedia — Google

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)	7.61	14.96	-8.49	1	4	0	34	480.995	5	↓ MOL2 SDF SMILES Flexibase

1788384

Analogs

12273722

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-2-(4-isopropoxyphenyl)-5-(p-tolyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-2-(4-isopropoxyphenyl)…

Find On: PubMed — Wikipedia — Google

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)	6.07	-1.41	-7.44	1	4	0	33	398.506	4	↓ MOL2 SDF SMILES Flexibase

1788651

Analogs

12273723

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-5-(4-tert-butylphenyl)-2-p-phenetyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-5-(4-tert-butylphenyl)…

Find On: PubMed — Wikipedia — Google

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)	6.97	-0.86	-7.2	1	4	0	33	426.56	5	↓ MOL2 SDF SMILES Flexibase

1789048

Analogs

9007996
9007997

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-2',2'-dimethyl-spiro[3,10b-dihydropyrazolo[1,5-c][ (5S,10bR)-2-[2-(difluoromethoxy)…

Find On: PubMed — Wikipedia — Google

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)	4.88	-0.88	-10.41	1	6	0	52	444.478	4	↓ MOL2 SDF SMILES Flexibase

1789070

Analogs

9008001
9008002

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bR)-9-bromo-2-(2,4-dichlorophenyl)-2',2'-dimethyl-spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzo (5R,10bR)-9-bromo-2-(2,4-dichlor…

Find On: PubMed — Wikipedia — Google

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)	6.57	-3.64	-4.16	1	4	0	33	496.232	1	↓ MOL2 SDF SMILES Flexibase

1789306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-5-(4-octoxyphenyl)-2-phenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5S,10bR)-5-(4-octoxyphenyl)-2-p…

Find On: PubMed — Wikipedia — Google

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)	8.29	14.78	-6.77	1	4	0	34	454.614	10	↓ MOL2 SDF SMILES Flexibase

1789623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-7,9-dibromo-5-(4-butoxyphenyl)-2-phenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-7,9-dibromo-5-(4-butox…

Find On: PubMed — Wikipedia — Google

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)	7.84	12.94	-5.93	1	4	0	34	556.298	6	↓ MOL2 SDF SMILES Flexibase

1789640

Analogs

9008057

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-5-(2-chloro-7-methoxy-3-quinolyl)-3-phenyl-3-pyrazolin-1-yl]-phenyl-methanone [(5R)-5-(2-chloro-7-methoxy-3-qu…

Find On: PubMed — Wikipedia — Google

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)	5.41	12.13	-15.09	1	5	0	54	441.918	4	↓ MOL2 SDF SMILES Flexibase

1789642

Analogs

9008057

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S)-5-(2-chloro-7-methoxy-3-quinolyl)-3-phenyl-3-pyrazolin-1-yl]-phenyl-methanone [(5S)-5-(2-chloro-7-methoxy-3-qu…

Find On: PubMed — Wikipedia — Google

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)	5.41	12.06	-14.72	1	5	0	54	441.918	4	↓ MOL2 SDF SMILES Flexibase

1789734

Analogs

9008064
9067107
9067112

Draw Identity 99% 90% 80% 70%

Popular Name: (10bR)-9-bromo-2-(2-naphthyl)-1'-propyl-spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-pipe (10bR)-9-bromo-2-(2-naphthyl)-1'…

Find On: PubMed — Wikipedia — Google

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)	6.58	14.01	-41.61	2	4	1	29	491.453	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.58	11.77	-5.34	1	4	0	28	490.445	3	↓ MOL2 SDF SMILES Flexibase

1789735

Analogs

9008064
9067107
9067112

Draw Identity 99% 90% 80% 70%

Popular Name: (10bS)-9-bromo-2-(2-naphthyl)-1'-propyl-spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-pipe (10bS)-9-bromo-2-(2-naphthyl)-1'…

Find On: PubMed — Wikipedia — Google

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)	6.58	14.01	-41.6	2	4	1	29	491.453	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.58	11.79	-5.34	1	4	0	28	490.445	3	↓ MOL2 SDF SMILES Flexibase

1789864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5R,10bS)-2-phenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-6-methyl-chromone 3-[(5R,10bS)-2-phenyl-5,10b-dihy…

Find On: PubMed — Wikipedia — Google

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)	5.06	-1.46	-11.02	1	5	0	54	408.457	2	↓ MOL2 SDF SMILES Flexibase

1789930

Analogs

9008084
9008085

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-5-[4-(4-chlorobenzyl)oxyphenyl]-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1, (5S,10bR)-5-[4-(4-chlorobenzyl)o…

Find On: PubMed — Wikipedia — Google

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)	7.03	12.82	-11.4	1	6	0	52	527.02	7	↓ MOL2 SDF SMILES Flexibase

1789985

Analogs

9008621
9008622

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bR)-9-bromo-5-(2,4-dichlorophenyl)-2-(p-tolyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazin (5S,10bR)-9-bromo-5-(2,4-dichlor…

Find On: PubMed — Wikipedia — Google

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)	7.34	11.64	-4.25	1	3	0	24	488.212	2	↓ MOL2 SDF SMILES Flexibase

1790052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-9-chloro-2-p-phenetyl-5-(p-tolyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-9-chloro-2-p-phenetyl-…

Find On: PubMed — Wikipedia — Google

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)	6.36	-1.85	-6.42	1	4	0	33	418.924	4	↓ MOL2 SDF SMILES Flexibase

1791031

Analogs

6925008
9008126
9008127

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bS)-9-chloro-5-(4-chlorophenyl)-2-p-phenetyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-9-chloro-5-(4-chloroph…

Find On: PubMed — Wikipedia — Google

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)	6.59	11.07	-6.2	1	4	0	34	439.342	4	↓ MOL2 SDF SMILES Flexibase

1791178

Analogs

9008135
9008136
9008222

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,10bS)-9-chloro-5-(4-hexoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzo (5S,10bS)-9-chloro-5-(4-hexoxyph…

Find On: PubMed — Wikipedia — Google

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)	8.04	13.74	-6.78	1	5	0	43	491.031	9	↓ MOL2 SDF SMILES Flexibase

1791306

Analogs

9008154

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5R)-3-(6-chloro-2-methyl-4-phenyl-3-quinolyl)-5-(2-fluorophenyl)-3-pyrazolin-1-yl]-4-keto-butyra 4-[(5R)-3-(6-chloro-2-methyl-4-p…

Find On: PubMed — Wikipedia — Google

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)	5.67	0.44	-49.32	1	6	-1	85	514.964	6	↓ MOL2 SDF SMILES Flexibase

1791308

Analogs

9008154

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5S)-3-(6-chloro-2-methyl-4-phenyl-3-quinolyl)-5-(2-fluorophenyl)-3-pyrazolin-1-yl]-4-keto-butyra 4-[(5S)-3-(6-chloro-2-methyl-4-p…

Find On: PubMed — Wikipedia — Google

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)	5.66	15.16	-47.08	1	6	-1	85	514.964	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.66	13.18	-10.86	2	6	0	83	515.972	6	↓ MOL2 SDF SMILES Flexibase

1791816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10bR)-2-(2-chlorophenyl)-7-methoxy-2',2'-dimethyl-spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxa (5R,10bR)-2-(2-chlorophenyl)-7-m…

Find On: PubMed — Wikipedia — Google

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)	4.94	9.19	-7.54	1	5	0	43	412.917	2	↓ MOL2 SDF SMILES Flexibase

1792130

Analogs

9008198

Draw Identity 99% 90% 80% 70%

Popular Name: (10bS)-9-bromo-2-(2-methoxyphenyl)-4'-phenyl-spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1' (10bS)-9-bromo-2-(2-methoxypheny…

Find On: PubMed — Wikipedia — Google

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)	7.11	13.59	-6.89	1	4	0	34	503.44	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1144
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 = 1144 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1144&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": "1144"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations