ZINC 12

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ZINC Item

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65151893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(m-tolyl)acetamide 2-[8-[methyl(propyl)amino]-3-oxo…

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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)	1.91	9.46	-18.1	1	8	0	85	354.414	6	↓ MOL2 SDF SMILES Flexibase

65151894

Analogs

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

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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)	1.93	9.46	-18.08	1	8	0	85	354.414	6	↓ MOL2 SDF SMILES Flexibase

65151895

Analogs

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Popular Name: N-(2,3-dimethylphenyl)-2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide N-(2,3-dimethylphenyl)-2-[8-[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)	2.29	10.19	-18.54	1	8	0	85	368.441	6	↓ MOL2 SDF SMILES Flexibase

49400352

Analogs

35425465
35425519
35425632
35425659
35425751

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-ethylphenyl)-2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide N-(3-ethylphenyl)-2-[8-[methyl(p…

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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)	2.38	10.23	-17.63	1	8	0	85	368.441	7	↓ MOL2 SDF SMILES Flexibase

49400358

Analogs

35425632
35425751
35425784
35425793

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-isopropylphenyl)-2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide N-(3-isopropylphenyl)-2-[8-[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)	2.97	10.7	-18.16	1	8	0	85	382.468	7	↓ MOL2 SDF SMILES Flexibase

49400361

Analogs

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Popular Name: N-(2,5-dimethylphenyl)-2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide N-(2,5-dimethylphenyl)-2-[8-[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)	2.31	10.3	-18.48	1	8	0	85	368.441	6	↓ MOL2 SDF SMILES Flexibase

49400364

Analogs

35425548
35425581
35425584
35425757

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-methoxyphenyl)-2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide N-(3-methoxyphenyl)-2-[8-[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)	1.52	8.08	-21.25	1	9	0	94	370.413	7	↓ MOL2 SDF SMILES Flexibase

49400370

Analogs

35425465
35425519
35425632
35425751
35425784

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-acetylphenyl)-2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide N-(3-acetylphenyl)-2-[8-[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)	1.36	9.19	-26.91	1	9	0	102	382.424	7	↓ MOL2 SDF SMILES Flexibase

49400373

Analogs

35425635
35425638
35425697
35425754

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-cyanophenyl)-2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide N-(4-cyanophenyl)-2-[8-[methyl(p…

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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)	1.24	9.18	-20.33	1	9	0	108	365.397	6	↓ MOL2 SDF SMILES Flexibase

49400375

Analogs

35425608
35425678
35425763
35425856

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-fluorophenyl)-2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide N-(4-fluorophenyl)-2-[8-[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)	1.65	8.85	-18.26	1	8	0	85	358.377	6	↓ MOL2 SDF SMILES Flexibase

49400378

Analogs

35425510
35425620
35425623
35425745
35425772

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-bromophenyl)-2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide N-(3-bromophenyl)-2-[8-[methyl(p…

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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)	2.27	9.4	-19.23	1	8	0	85	419.283	6	↓ MOL2 SDF SMILES Flexibase

49400380

Analogs

35425455
35425510
35425620
35425623
35425745

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromophenyl)-2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide N-(4-bromophenyl)-2-[8-[methyl(p…

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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)	2.29	9.4	-17.66	1	8	0	85	419.283	6	↓ MOL2 SDF SMILES Flexibase

49400383

Analogs

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Popular Name: N-(3-chloro-4-fluoro-phenyl)-2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]ace N-(3-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)	2.25	9.35	-20.2	1	8	0	85	392.822	6	↓ MOL2 SDF SMILES Flexibase

49400384

Analogs

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Popular Name: N-(3-chloro-2-fluoro-phenyl)-2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]ace N-(3-chloro-2-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)	2.23	9.38	-16	1	8	0	85	392.822	6	↓ MOL2 SDF SMILES Flexibase

49400387

Analogs

35425763
35425769
35425856

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-2-fluoro-phenyl)-2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]ace N-(4-chloro-2-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)	2.25	9.41	-15.09	1	8	0	85	392.822	6	↓ MOL2 SDF SMILES Flexibase

49400390

Analogs

35425796
35425799

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[3-(trifluoromethyl)phenyl]ac 2-[8-[methyl(propyl)amino]-3-oxo…

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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)	2.36	9.79	-20.65	1	8	0	85	408.384	7	↓ MOL2 SDF SMILES Flexibase

49400393

Analogs

35425853
35425926

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-fluoro-4-methyl-phenyl)-2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]ace N-(2-fluoro-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)	2.03	9.56	-16.31	1	8	0	85	372.404	6	↓ MOL2 SDF SMILES Flexibase

49400396

Analogs

35425853
35425859
35425926

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluoro-4-methyl-phenyl)-2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]ace N-(3-fluoro-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)	2.03	9.49	-20.7	1	8	0	85	372.404	6	↓ MOL2 SDF SMILES Flexibase

49400399

Analogs

35425690
35425769
35425874

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloro-4-methyl-phenyl)-2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]ace 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)	2.54	10.08	-15.7	1	8	0	85	388.859	6	↓ MOL2 SDF SMILES Flexibase

49400402

Analogs

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Popular Name: N-(3-chloro-4-methyl-phenyl)-2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]ace 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)	2.54	9.88	-19.39	1	8	0	85	388.859	6	↓ MOL2 SDF SMILES Flexibase

49400406

Analogs

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Popular Name: N-(2-bromo-4-methyl-phenyl)-2-[8-[methyl(propyl)amino]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acet N-(2-bromo-4-methyl-phenyl)-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)	2.67	10.21	-15.58	1	8	0	85	433.31	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 376575
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 = 376575 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=376575&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": "376575"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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