ZINC 12

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ZINC Item

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12227837

Analogs

34588111

Draw Identity 99% 90% 80% 70%

Popular Name: 4,6-dimethyl-1-phenyl-pyrazolo[5,4-d]pyridazin-7-one 4,6-dimethyl-1-phenyl-pyrazolo[5…

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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)	1.29	5.45	-12.91	0	5	0	53	240.266	1	↓ MOL2 SDF SMILES Flexibase

12227871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methyl-7-oxo-1-phenyl-pyrazolo[4,5-d]pyridazin-6-yl)acetamide 2-(4-methyl-7-oxo-1-phenyl-pyraz…

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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)	0.03	-1.45	-20.52	2	7	0	96	283.291	3	↓ MOL2 SDF SMILES Flexibase

12228057

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-(4-methyl-7-oxo-1-phenyl-pyrazolo[4,5-d]pyridazin-6-yl)acetamide N-methyl-2-(4-methyl-7-oxo-1-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)	0.40	-0.56	-20.68	1	7	0	82	297.318	3	↓ MOL2 SDF SMILES Flexibase

12228063

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyethyl)-2-(4-methyl-7-oxo-1-phenyl-pyrazolo[4,5-d]pyridazin-6-yl)acetamide N-(2-methoxyethyl)-2-(4-methyl-7…

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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)	0.39	-1.13	-20.95	1	8	0	91	341.371	6	↓ MOL2 SDF SMILES Flexibase

12228179

Analogs

39980049

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(3-chlorophenyl)-4-methyl-7-oxo-pyrazolo[4,5-d]pyridazin-6-yl]-N-methyl-acetamide 2-[1-(3-chlorophenyl)-4-methyl-7…

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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)	1.27	-0.71	-20.94	1	7	0	82	331.763	3	↓ MOL2 SDF SMILES Flexibase

12228227

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(4-fluorophenyl)-4-methyl-7-oxo-pyrazolo[4,5-d]pyridazin-6-yl]acetamide 2-[1-(4-fluorophenyl)-4-methyl-7…

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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)	0.19	-0.71	-18.53	2	7	0	96	301.281	3	↓ MOL2 SDF SMILES Flexibase

12228428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(4-fluorophenyl)-4-methyl-7-oxo-pyrazolo[4,5-d]pyridazin-6-yl]-N-methyl-acetamide 2-[1-(4-fluorophenyl)-4-methyl-7…

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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)	0.56	0.18	-18.7	1	7	0	82	315.308	3	↓ MOL2 SDF SMILES Flexibase

12228432

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(4-fluorophenyl)-4-methyl-7-oxo-pyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide 2-[1-(4-fluorophenyl)-4-methyl-7…

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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)	0.55	-0.39	-19	1	8	0	91	359.361	6	↓ MOL2 SDF SMILES Flexibase

12228470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-methyl-1-(o-tolyl)-7-oxo-pyrazolo[4,5-d]pyridazin-6-yl]acetamide 2-[4-methyl-1-(o-tolyl)-7-oxo-py…

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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)	0.64	-1.01	-21.03	2	7	0	96	297.318	3	↓ MOL2 SDF SMILES Flexibase

12228617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[4-methyl-1-(o-tolyl)-7-oxo-pyrazolo[4,5-d]pyridazin-6-yl]acetamide N-methyl-2-[4-methyl-1-(o-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)	1.01	-0.13	-21.25	1	7	0	82	311.345	3	↓ MOL2 SDF SMILES Flexibase

12228619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyethyl)-2-[4-methyl-1-(o-tolyl)-7-oxo-pyrazolo[4,5-d]pyridazin-6-yl]acetamide N-(2-methoxyethyl)-2-[4-methyl-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)	1.00	-0.7	-21.57	1	8	0	91	355.398	6	↓ MOL2 SDF SMILES Flexibase

12228762

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(3,4-dimethylphenyl)-4-methyl-7-oxo-pyrazolo[4,5-d]pyridazin-6-yl]acetamide 2-[1-(3,4-dimethylphenyl)-4-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)	1.06	-0.83	-20.62	2	7	0	96	311.345	3	↓ MOL2 SDF SMILES Flexibase

12228926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	2.21	2.99	-16.23	0	7	0	79	326.356	5	↓ MOL2 SDF SMILES Flexibase

12228934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-tert-butyl-2-(4-isopropyl-7-oxo-1-phenyl-pyrazolo[4,5-d]pyridazin-6-yl)acetamide N-tert-butyl-2-(4-isopropyl-7-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)	2.64	0.78	-18.2	1	7	0	82	367.453	5	↓ MOL2 SDF SMILES Flexibase

12228938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-isopropyl-7-oxo-1-phenyl-pyrazolo[4,5-d]pyridazin-6-yl)-N-(2-methoxyethyl)acetamide 2-(4-isopropyl-7-oxo-1-phenyl-py…

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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)	1.44	-0.75	-19.82	1	8	0	91	369.425	7	↓ MOL2 SDF SMILES Flexibase

12228942

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diisopropyl-2-(4-isopropyl-7-oxo-1-phenyl-pyrazolo[4,5-d]pyridazin-6-yl)acetamide N,N-diisopropyl-2-(4-isopropyl-7…

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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)	3.05	2.62	-19.28	0	7	0	73	395.507	6	↓ MOL2 SDF SMILES Flexibase

12229009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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	3.69	-14.22	0	7	0	79	358.373	6	↓ MOL2 SDF SMILES Flexibase

12229018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(4-fluorophenyl)-4-isopropyl-7-oxo-pyrazolo[4,5-d]pyridazin-6-yl]-N-propyl-acetamide 2-[1-(4-fluorophenyl)-4-isopropy…

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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)	2.50	0.73	-17.03	1	7	0	82	371.416	6	↓ MOL2 SDF SMILES Flexibase

12229022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(4-fluorophenyl)-4-isopropyl-7-oxo-pyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide 2-[1-(4-fluorophenyl)-4-isopropy…

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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)	1.61	-0.01	-17.86	1	8	0	91	387.415	7	↓ MOL2 SDF SMILES Flexibase

12229032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(4-fluorophenyl)-4-isopropyl-7-oxo-pyrazolo[4,5-d]pyridazin-6-yl]-N,N-diisopropyl-acetamide 2-[1-(4-fluorophenyl)-4-isopropy…

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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)	3.21	3.47	-15.8	0	7	0	73	413.497	6	↓ MOL2 SDF SMILES Flexibase

12229100

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-isopropyl-1-(o-tolyl)-7-oxo-pyrazolo[4,5-d]pyridazin-6-yl]-N-propyl-acetamide 2-[4-isopropyl-1-(o-tolyl)-7-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)	2.95	0.43	-19.57	1	7	0	82	367.453	6	↓ MOL2 SDF SMILES Flexibase

12229103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-isopropyl-1-(o-tolyl)-7-oxo-pyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide 2-[4-isopropyl-1-(o-tolyl)-7-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)	2.05	-0.31	-20.47	1	8	0	91	383.452	7	↓ MOL2 SDF SMILES Flexibase

12229114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diisopropyl-2-[4-isopropyl-1-(o-tolyl)-7-oxo-pyrazolo[4,5-d]pyridazin-6-yl]acetamide N,N-diisopropyl-2-[4-isopropyl-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)	3.66	3.09	-19.54	0	7	0	73	409.534	6	↓ MOL2 SDF SMILES Flexibase

12229159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	3.25	3.6	-16.35	0	7	0	79	354.41	5	↓ MOL2 SDF SMILES Flexibase

12229165

Analogs

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Popular Name: N-tert-butyl-2-[1-(3,4-dimethylphenyl)-4-isopropyl-7-oxo-pyrazolo[4,5-d]pyridazin-6-yl]acetamide N-tert-butyl-2-[1-(3,4-dimethylp…

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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)	3.68	1.39	-18.43	1	7	0	82	395.507	5	↓ MOL2 SDF SMILES Flexibase

12229166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(3,4-dimethylphenyl)-4-isopropyl-7-oxo-pyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetami 2-[1-(3,4-dimethylphenyl)-4-isop…

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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)	2.48	-0.14	-20.01	1	8	0	91	397.479	7	↓ MOL2 SDF SMILES Flexibase

12229170

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(3,4-dimethylphenyl)-4-isopropyl-7-oxo-pyrazolo[4,5-d]pyridazin-6-yl]-N,N-diisopropyl-acetamide 2-[1-(3,4-dimethylphenyl)-4-isop…

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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	3.34	-17.99	0	7	0	73	423.561	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 95875
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 = 95875 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=95875&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": "95875"        

    });
</script>

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