ZINC 12

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ZINC Item

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65151816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(p-tolylmethyl)acetamide 2-[3-oxo-8-(4-phenylpiperazin-1-…

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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)	2.35	11.98	-16.95	1	9	0	88	457.538	6	↓ MOL2 SDF SMILES Flexibase

65151818

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]ac N-[(4-fluorophenyl)methyl]-2-[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)	2.06	11.36	-17.52	1	9	0	88	461.501	6	↓ MOL2 SDF SMILES Flexibase

65151821

Analogs

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Popular Name: N-[(3,5-difluorophenyl)methyl]-2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-y N-[(3,5-difluorophenyl)methyl]-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)	2.15	11.43	-17.15	1	9	0	88	479.491	6	↓ MOL2 SDF SMILES Flexibase

65151822

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]ac N-[(2-chlorophenyl)methyl]-2-[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)	2.53	11.71	-17.83	1	9	0	88	477.956	6	↓ MOL2 SDF SMILES Flexibase

65151823

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]ac N-[(4-chlorophenyl)methyl]-2-[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)	2.57	11.82	-16.94	1	9	0	88	477.956	6	↓ MOL2 SDF SMILES Flexibase

65151828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[3-oxo-8-[4-(p-tolyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide N-benzyl-2-[3-oxo-8-[4-(p-tolyl)…

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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)	2.35	11.97	-16.93	1	9	0	88	457.538	6	↓ MOL2 SDF SMILES Flexibase

65151830

Analogs

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Popular Name: 2-[3-oxo-8-[4-(p-tolyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(p-tolylmethyl)acetamid 2-[3-oxo-8-[4-(p-tolyl)piperazin…

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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)	2.79	12.65	-16.92	1	9	0	88	471.565	6	↓ MOL2 SDF SMILES Flexibase

65151831

Analogs

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Popular Name: N-[(4-methoxyphenyl)methyl]-2-[3-oxo-8-[4-(p-tolyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-2-y N-[(4-methoxyphenyl)methyl]-2-[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)	2.40	11.27	-18.01	1	10	0	97	487.564	7	↓ MOL2 SDF SMILES Flexibase

65151832

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-2-[3-oxo-8-[4-(p-tolyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-2-yl N-[(4-fluorophenyl)methyl]-2-[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)	2.51	12.04	-17.48	1	9	0	88	475.528	6	↓ MOL2 SDF SMILES Flexibase

65151834

Analogs

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Popular Name: N-[(3,5-difluorophenyl)methyl]-2-[3-oxo-8-[4-(p-tolyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin- N-[(3,5-difluorophenyl)methyl]-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)	2.60	12.11	-17.17	1	9	0	88	493.518	6	↓ MOL2 SDF SMILES Flexibase

65151836

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-chlorophenyl)methyl]-2-[3-oxo-8-[4-(p-tolyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-2-yl N-[(2-chlorophenyl)methyl]-2-[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)	2.98	12.39	-17.85	1	9	0	88	491.983	6	↓ MOL2 SDF SMILES Flexibase

65151837

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-chlorophenyl)methyl]-2-[3-oxo-8-[4-(p-tolyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-2-yl N-[(4-chlorophenyl)methyl]-2-[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)	3.02	12.49	-17.01	1	9	0	88	491.983	6	↓ MOL2 SDF SMILES Flexibase

65151848

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-2-[8-[4-(o-tolyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide N-benzyl-2-[8-[4-(o-tolyl)pipera…

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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	12.77	-16.08	1	9	0	88	457.538	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	12.66	-48.39	2	9	1	89	458.546	6	↓ MOL2 SDF SMILES Flexibase

65151850

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-2-[8-[4-(o-tolyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl N-[(4-fluorophenyl)methyl]-2-[8-…

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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)	2.46	12.84	-16.61	1	9	0	88	475.528	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	12.73	-49.89	2	9	1	89	476.536	6	↓ MOL2 SDF SMILES Flexibase

65151851

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-2-[8-[4-(o-tolyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl N-[(2-chlorophenyl)methyl]-2-[8-…

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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)	2.93	13.19	-16.98	1	9	0	88	491.983	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	13.07	-49.6	2	9	1	89	492.991	6	↓ MOL2 SDF SMILES Flexibase

49400124

Analogs

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Popular Name: N-[(4-methoxyphenyl)methyl]-2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]a N-[(4-methoxyphenyl)methyl]-2-[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)	1.95	10.6	-18.13	1	10	0	97	473.537	7	↓ MOL2 SDF SMILES Flexibase

49400127

Analogs

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Popular Name: N-[(4-methylsulfanylphenyl)methyl]-2-[3-oxo-8-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin N-[(4-methylsulfanylphenyl)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)	2.33	12.32	-17.73	1	9	0	88	489.605	7	↓ MOL2 SDF SMILES Flexibase

49400130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-[4-(o-tolyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(p-tolylmethyl)acetamid 2-[8-[4-(o-tolyl)piperazin-1-yl]…

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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)	2.75	13.26	-16.14	1	9	0	88	471.565	6	↓ MOL2 SDF SMILES Flexibase

49400133

Analogs

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Popular Name: N-[(4-methoxyphenyl)methyl]-2-[8-[4-(o-tolyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-y N-[(4-methoxyphenyl)methyl]-2-[8…

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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)	2.35	12.07	-17.22	1	10	0	97	487.564	7	↓ MOL2 SDF SMILES Flexibase

49400136

Analogs

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Popular Name: N-[(3,5-difluorophenyl)methyl]-2-[8-[4-(o-tolyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin- N-[(3,5-difluorophenyl)methyl]-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)	2.55	12.91	-16.27	1	9	0	88	493.518	6	↓ MOL2 SDF SMILES Flexibase

49400139

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-2-[8-[4-(o-tolyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl N-[(4-chlorophenyl)methyl]-2-[8-…

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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)	2.98	13.29	-16.11	1	9	0	88	491.983	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 376532
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 = 376532 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=376532&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": "376532"        

    });
</script>

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