ZINC 12

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ZINC Item

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35371821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]-N-(p-tolyl)acetamide 2-[4-(2-methylphenoxy)-1-oxo-[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)	4.61	10.65	-20.08	1	8	0	91	439.475	5	↓ MOL2 SDF SMILES Flexibase

35371823

Analogs

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Popular Name: N-(2-chloro-4-methyl-phenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acet N-(2-chloro-4-methyl-phenyl)-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)	5.22	11.27	-17.34	1	8	0	91	473.92	5	↓ MOL2 SDF SMILES Flexibase

35371825

Analogs

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Popular Name: N-(4-bromo-3-methyl-phenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]aceta N-(4-bromo-3-methyl-phenyl)-2-[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)	5.35	11.16	-19.45	1	8	0	91	518.371	5	↓ MOL2 SDF SMILES Flexibase

35371826

Analogs

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Popular Name: N-(4-methoxyphenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide N-(4-methoxyphenyl)-2-[4-(2-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)	4.22	9.25	-20.8	1	9	0	100	455.474	6	↓ MOL2 SDF SMILES Flexibase

35371828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]-N-(o-tolyl)acetamide 2-[4-(2-methylphenoxy)-1-oxo-[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)	4.56	10.87	-20.27	1	8	0	91	439.475	5	↓ MOL2 SDF SMILES Flexibase

35371830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methyl-phenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acet N-(5-chloro-2-methyl-phenyl)-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)	5.22	11.39	-21.58	1	8	0	91	473.92	5	↓ MOL2 SDF SMILES Flexibase

35371832

Analogs

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Popular Name: N-(2-methoxyphenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide N-(2-methoxyphenyl)-2-[4-(2-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)	4.17	9.41	-19.5	1	9	0	100	455.474	6	↓ MOL2 SDF SMILES Flexibase

35371834

Analogs

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Popular Name: N-(2-chloro-4-fluoro-phenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acet N-(2-chloro-4-fluoro-phenyl)-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)	4.93	10.67	-16.34	1	8	0	91	477.883	5	↓ MOL2 SDF SMILES Flexibase

35371836

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-difluorophenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide N-(3,4-difluorophenyl)-2-[4-(2-m…

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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)	4.42	10.08	-23.61	1	8	0	91	461.428	5	↓ MOL2 SDF SMILES Flexibase

35371838

Analogs

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Popular Name: N-(3-chloro-4-methyl-phenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acet N-(3-chloro-4-methyl-phenyl)-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)	5.22	11.07	-21.61	1	8	0	91	473.92	5	↓ MOL2 SDF SMILES Flexibase

35371839

Analogs

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Popular Name: N-(3-fluorophenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide N-(3-fluorophenyl)-2-[4-(2-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)	4.30	10.03	-22.76	1	8	0	91	443.438	5	↓ MOL2 SDF SMILES Flexibase

35371841

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chlorophenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide N-(4-chlorophenyl)-2-[4-(2-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)	4.84	10.48	-19.54	1	8	0	91	459.893	5	↓ MOL2 SDF SMILES Flexibase

35371843

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2-methoxy-phenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]ace N-(5-chloro-2-methoxy-phenyl)-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)	4.82	9.92	-20.15	1	9	0	100	489.919	6	↓ MOL2 SDF SMILES Flexibase

35371845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-ethylphenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide N-(3-ethylphenyl)-2-[4-(2-methyl…

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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)	5.05	11.39	-19.66	1	8	0	91	453.502	6	↓ MOL2 SDF SMILES Flexibase

35371847

Analogs

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Popular Name: N-(3,4-dimethoxyphenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide N-(3,4-dimethoxyphenyl)-2-[4-(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)	3.81	9.18	-22.53	1	10	0	109	485.5	7	↓ MOL2 SDF SMILES Flexibase

35371849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethoxyphenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide N-(2,4-dimethoxyphenyl)-2-[4-(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)	4.20	8.7	-19.73	1	10	0	109	485.5	7	↓ MOL2 SDF SMILES Flexibase

35371851

Analogs

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Popular Name: N-(2,6-dimethylphenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide N-(2,6-dimethylphenyl)-2-[4-(2-m…

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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)	4.03	11.67	-19.2	1	8	0	91	453.502	5	↓ MOL2 SDF SMILES Flexibase

35371853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide N-(4-fluorophenyl)-2-[4-(2-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)	4.33	10.03	-20.15	1	8	0	91	443.438	5	↓ MOL2 SDF SMILES Flexibase

35371855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxyphenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide N-(3-methoxyphenyl)-2-[4-(2-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)	4.19	9.26	-23.62	1	9	0	100	455.474	6	↓ MOL2 SDF SMILES Flexibase

35371857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dimethylphenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide N-(2,3-dimethylphenyl)-2-[4-(2-m…

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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)	4.96	11.44	-20.47	1	8	0	91	453.502	5	↓ MOL2 SDF SMILES Flexibase

35371858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-ethoxyphenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide N-(2-ethoxyphenyl)-2-[4-(2-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)	4.55	10.34	-19.06	1	9	0	100	469.501	7	↓ MOL2 SDF SMILES Flexibase

35371860

Analogs

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Popular Name: N-(4-ethylphenyl)-2-[4-(2-methylphenoxy)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl]acetamide N-(4-ethylphenyl)-2-[4-(2-methyl…

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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)	5.08	11.41	-19.95	1	8	0	91	453.502	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17080
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 = 17080 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17080&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": "17080"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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