ZINC 12

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ZINC Item

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1384510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile 4-oxo-1,2,3,3a,4,5-hexahydropyrr…

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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)	1.15	4.42	-9.08	1	4	0	56	213.24	0	↓ MOL2 SDF SMILES Flexibase

1384511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile 4-oxo-1,2,3,3a,4,5-hexahydropyrr…

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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)	1.15	4.42	-9.09	1	4	0	56	213.24	0	↓ MOL2 SDF SMILES Flexibase

1384547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-methylbenzyl)-4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile 5-(4-methylbenzyl)-4-oxo-1,2,3,3…

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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)	3.25	10.7	-9.48	0	4	0	47	317.392	2	↓ MOL2 SDF SMILES Flexibase

1384548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-methylbenzyl)-4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile 5-(4-methylbenzyl)-4-oxo-1,2,3,3…

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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)	3.25	10.65	-9.47	0	4	0	47	317.392	2	↓ MOL2 SDF SMILES Flexibase

1385116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-methoxybenzyl)-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4(5H)-one 5-(3-methoxybenzyl)-7-(trifluoro…

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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)	3.97	1.37	-8.79	0	4	0	32	376.378	4	↓ MOL2 SDF SMILES Flexibase

1385117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-methoxybenzyl)-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4(5H)-one 5-(3-methoxybenzyl)-7-(trifluoro…

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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)	3.97	1.39	-10.21	0	4	0	32	376.378	4	↓ MOL2 SDF SMILES Flexibase

1385120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-fluorobenzyl)-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4(5H)-one 5-(3-fluorobenzyl)-7-(trifluorom…

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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)	4.08	2.09	-9.01	0	3	0	23	364.342	3	↓ MOL2 SDF SMILES Flexibase

1385121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-fluorobenzyl)-7-(trifluoromethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4(5H)-one 5-(3-fluorobenzyl)-7-(trifluorom…

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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)	4.08	2.29	-7.24	0	3	0	23	364.342	3	↓ MOL2 SDF SMILES Flexibase

1386618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-chloro-6-fluorobenzyl)-4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile 5-(2-chloro-6-fluorobenzyl)-4-ox…

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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	1.14	-11.18	0	4	0	47	355.8	2	↓ MOL2 SDF SMILES Flexibase

1386620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-chloro-6-fluorobenzyl)-4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile 5-(2-chloro-6-fluorobenzyl)-4-ox…

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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	1.22	-9.7	0	4	0	47	355.8	2	↓ MOL2 SDF SMILES Flexibase

1386621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-fluorobenzyl)-4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile 5-(4-fluorobenzyl)-4-oxo-1,2,3,3…

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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)	2.96	1.31	-10.36	0	4	0	47	321.355	2	↓ MOL2 SDF SMILES Flexibase

1386622

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-fluorobenzyl)-4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile 5-(4-fluorobenzyl)-4-oxo-1,2,3,3…

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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)	2.96	1.49	-10.1	0	4	0	47	321.355	2	↓ MOL2 SDF SMILES Flexibase

1386634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-fluorobenzyl)-4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile 5-(2-fluorobenzyl)-4-oxo-1,2,3,3…

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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)	2.91	1.33	-9.8	0	4	0	47	321.355	2	↓ MOL2 SDF SMILES Flexibase

1386635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-fluorobenzyl)-4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile 5-(2-fluorobenzyl)-4-oxo-1,2,3,3…

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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)	2.91	1.06	-10.05	0	4	0	47	321.355	2	↓ MOL2 SDF SMILES Flexibase

1386640

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-methylbenzyl)-4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile 5-(3-methylbenzyl)-4-oxo-1,2,3,3…

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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)	3.22	0.88	-10.32	0	4	0	47	317.392	2	↓ MOL2 SDF SMILES Flexibase

1386641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3-methylbenzyl)-4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile 5-(3-methylbenzyl)-4-oxo-1,2,3,3…

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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)	3.22	0.89	-10.32	0	4	0	47	317.392	2	↓ MOL2 SDF SMILES Flexibase

1386692

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2,5-dimethylbenzyl)-4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile 5-(2,5-dimethylbenzyl)-4-oxo-1,2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	11.65	-10.39	0	4	0	47	331.419	2	↓ MOL2 SDF SMILES Flexibase

1386693

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2,5-dimethylbenzyl)-4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile 5-(2,5-dimethylbenzyl)-4-oxo-1,2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	11.61	-10.28	0	4	0	47	331.419	2	↓ MOL2 SDF SMILES Flexibase

1386696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(mesitylmethyl)-4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile 5-(mesitylmethyl)-4-oxo-1,2,3,3a…

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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	1.77	-9.75	0	4	0	47	345.446	2	↓ MOL2 SDF SMILES Flexibase

1386697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(mesitylmethyl)-4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile 5-(mesitylmethyl)-4-oxo-1,2,3,3a…

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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	1.36	-9.47	0	4	0	47	345.446	2	↓ MOL2 SDF SMILES Flexibase

66054724

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-8-chloro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one (3aS)-8-chloro-2,3,3a,5-tetrahyd…

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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)	2.08	4.54	-5.72	1	3	0	32	222.675	0	↓ MOL2 SDF SMILES Flexibase

37193350

Analogs

21646711
21646717
37009110
12542299

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-N-[(2R)-2-(dimethylamino)-2-phenyl-ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxali (3aS)-N-[(2R)-2-(dimethylamino)-…

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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)	2.20	8.03	-48.73	3	6	1	66	379.484	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	5.51	-12.87	2	6	0	65	378.476	5	↓ MOL2 SDF SMILES Flexibase

37193352

Analogs

21646711
21646717
37009110
12542299

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-N-[(2S)-2-(dimethylamino)-2-phenyl-ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxali (3aS)-N-[(2S)-2-(dimethylamino)-…

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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)	2.20	8.06	-49.68	3	6	1	66	379.484	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	5.61	-12.4	2	6	0	65	378.476	5	↓ MOL2 SDF SMILES Flexibase

37330605

Analogs

12522137
12522138

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a] (3aS)-N-[(1S)-1-(2,3-dihydro-1,4…

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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)	2.06	6.17	-16.37	2	7	0	80	393.443	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 228103
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 = 228103 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=228103&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": "228103"        

    });
</script>

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