ZINC 12

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49399339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(o-tolylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-f]pyridazin-3-one 2-(o-tolylmethyl)-6-phenyl-[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)	3.64	10.9	-18.29	0	5	0	52	316.364	3	↓ MOL2 SDF SMILES Flexibase

49399342

Analogs

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Popular Name: 6-phenyl-2-[(4-vinylphenyl)methyl]-[1,2,4]triazolo[3,4-f]pyridazin-3-one 6-phenyl-2-[(4-vinylphenyl)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)	4.09	11.29	-18.67	0	5	0	52	328.375	4	↓ MOL2 SDF SMILES Flexibase

49399345

Analogs

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Popular Name: 2-[(3-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-f]pyridazin-3-one 2-[(3-methoxyphenyl)methyl]-6-ph…

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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)	3.27	9.5	-21.56	0	6	0	61	332.363	4	↓ MOL2 SDF SMILES Flexibase

49399354

Analogs

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Popular Name: 2-[(2-fluorophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-f]pyridazin-3-one 2-[(2-fluorophenyl)methyl]-6-phe…

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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)	3.35	10.21	-18.13	0	5	0	52	320.327	3	↓ MOL2 SDF SMILES Flexibase

49399357

Analogs

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Popular Name: 2-[(4-fluorophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-f]pyridazin-3-one 2-[(4-fluorophenyl)methyl]-6-phe…

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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)	3.40	10.26	-17.97	0	5	0	52	320.327	3	↓ MOL2 SDF SMILES Flexibase

49399360

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,5-difluorophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-f]pyridazin-3-one 2-[(3,5-difluorophenyl)methyl]-6…

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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)	3.49	10.32	-17.64	0	5	0	52	338.317	3	↓ MOL2 SDF SMILES Flexibase

49399363

Analogs

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Popular Name: 2-[(3-chlorophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-f]pyridazin-3-one 2-[(3-chlorophenyl)methyl]-6-phe…

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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)	3.89	10.7	-16.87	0	5	0	52	336.782	3	↓ MOL2 SDF SMILES Flexibase

49399365

Analogs

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Popular Name: 2-[(4-chlorophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-f]pyridazin-3-one 2-[(4-chlorophenyl)methyl]-6-phe…

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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)	3.91	10.71	-17.53	0	5	0	52	336.782	3	↓ MOL2 SDF SMILES Flexibase

49399367

Analogs

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Popular Name: 2-[(3-bromophenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-f]pyridazin-3-one 2-[(3-bromophenyl)methyl]-6-phen…

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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)	4.02	10.8	-16.78	0	5	0	52	381.233	3	↓ MOL2 SDF SMILES Flexibase

49399370

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-chloro-6-fluoro-phenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-f]pyridazin-3-one 2-[(2-chloro-6-fluoro-phenyl)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)	3.98	10.61	-19.96	0	5	0	52	354.772	3	↓ MOL2 SDF SMILES Flexibase

49399373

Analogs

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Popular Name: 2-[(3-fluoro-4-methoxy-phenyl)methyl]-6-phenyl-[1,2,4]triazolo[3,4-f]pyridazin-3-one 2-[(3-fluoro-4-methoxy-phenyl)me…

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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)	3.38	9.56	-22.83	0	6	0	61	350.353	4	↓ MOL2 SDF SMILES Flexibase

49399376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-phenyl-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-f]pyridazin-3-one 6-phenyl-2-[[3-(trifluoromethyl)…

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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)	4.11	11.21	-16.94	0	5	0	52	370.334	4	↓ MOL2 SDF SMILES Flexibase

49399387

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-bromophenyl)methyl]-6-(p-tolyl)-[1,2,4]triazolo[3,4-f]pyridazin-3-one 2-[(3-bromophenyl)methyl]-6-(p-t…

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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)	4.47	11.48	-16.64	0	5	0	52	395.26	3	↓ MOL2 SDF SMILES Flexibase

49399390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-chloro-6-fluoro-phenyl)methyl]-6-(p-tolyl)-[1,2,4]triazolo[3,4-f]pyridazin-3-one 2-[(2-chloro-6-fluoro-phenyl)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)	4.43	11.29	-19.83	0	5	0	52	368.799	3	↓ MOL2 SDF SMILES Flexibase

49399396

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(4-chlorophenyl)-2-[(3-fluoro-4-methoxy-phenyl)methyl]-[1,2,4]triazolo[3,4-f]pyridazin-3-one 6-(4-chlorophenyl)-2-[(3-fluoro-…

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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)	4.06	10.08	-22.56	0	6	0	61	384.798	4	↓ MOL2 SDF SMILES Flexibase

49399405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-dimethylphenyl)-2-[(2,5-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-f]pyridazin-3-one 6-(3,4-dimethylphenyl)-2-[(2,5-d…

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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)	4.89	12.65	-18.54	0	5	0	52	358.445	3	↓ MOL2 SDF SMILES Flexibase

49399417

Analogs

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Popular Name: 6-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-f]pyridazin-3-one 6-(3,4-dimethylphenyl)-2-[(2-flu…

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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)	4.18	11.43	-18.18	0	5	0	52	348.381	3	↓ MOL2 SDF SMILES Flexibase

49399420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(3,4-dimethylphenyl)-2-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-f]pyridazin-3-one 6-(3,4-dimethylphenyl)-2-[(3-flu…

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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	11.48	-17.28	0	5	0	52	348.381	3	↓ MOL2 SDF SMILES Flexibase

49399423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,5-difluorophenyl)methyl]-6-(3,4-dimethylphenyl)-[1,2,4]triazolo[3,4-f]pyridazin-3-one 2-[(3,5-difluorophenyl)methyl]-6…

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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)	4.32	11.55	-17.7	0	5	0	52	366.371	3	↓ MOL2 SDF SMILES Flexibase

49399427

Analogs

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Popular Name: 2-[(3-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-[1,2,4]triazolo[3,4-f]pyridazin-3-one 2-[(3-chlorophenyl)methyl]-6-(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)	4.72	11.92	-16.88	0	5	0	52	364.836	3	↓ MOL2 SDF SMILES Flexibase

49399430

Analogs

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Popular Name: 2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-[1,2,4]triazolo[3,4-f]pyridazin-3-one 2-[(4-chlorophenyl)methyl]-6-(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)	4.74	11.93	-17.54	0	5	0	52	364.836	3	↓ MOL2 SDF SMILES Flexibase

49399433

Analogs

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Popular Name: 2-[(3-bromophenyl)methyl]-6-(3,4-dimethylphenyl)-[1,2,4]triazolo[3,4-f]pyridazin-3-one 2-[(3-bromophenyl)methyl]-6-(3,4…

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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)	4.85	12.03	-16.79	0	5	0	52	409.287	3	↓ MOL2 SDF SMILES Flexibase

49399435

Analogs

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Popular Name: 2-[(2-chloro-6-fluoro-phenyl)methyl]-6-(3,4-dimethylphenyl)-[1,2,4]triazolo[3,4-f]pyridazin-3-one 2-[(2-chloro-6-fluoro-phenyl)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)	4.81	11.83	-19.97	0	5	0	52	382.826	3	↓ MOL2 SDF SMILES Flexibase

49399438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-chloro-4-fluoro-phenyl)methyl]-6-(3,4-dimethylphenyl)-[1,2,4]triazolo[3,4-f]pyridazin-3-one 2-[(2-chloro-4-fluoro-phenyl)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)	4.83	11.96	-16.09	0	5	0	52	382.826	3	↓ MOL2 SDF SMILES Flexibase

49399442

Analogs

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Popular Name: 6-(3,4-dimethylphenyl)-2-[(3-fluoro-4-methoxy-phenyl)methyl]-[1,2,4]triazolo[3,4-f]pyridazin-3-one 6-(3,4-dimethylphenyl)-2-[(3-flu…

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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)	4.21	10.79	-19.04	0	6	0	61	378.407	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 562240
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 = 562240 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=562240&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": "562240"        

    });
</script>

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