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ZINC Item

Suppliers, Protomers, & Similar Substances

41529741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(benzylamino)cinnoline-3-carbonitrile 4-(benzylamino)cinnoline-3-carbo…

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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)	3.11	6.45	-9.59	1	4	0	62	260.3	3	↓ MOL2 SDF SMILES Flexibase

41529744

Analogs

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Popular Name: 4-[(2-chlorophenyl)methylamino]cinnoline-3-carbonitrile 4-[(2-chlorophenyl)methylamino]c…

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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)	3.74	6.86	-10.48	1	4	0	62	294.745	3	↓ MOL2 SDF SMILES Flexibase

41529747

Analogs

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Popular Name: 4-(p-tolylmethylamino)cinnoline-3-carbonitrile 4-(p-tolylmethylamino)cinnoline-…

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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)	3.56	7.12	-9.5	1	4	0	62	274.327	3	↓ MOL2 SDF SMILES Flexibase

41529750

Analogs

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Popular Name: 4-[(4-fluorophenyl)methylamino]cinnoline-3-carbonitrile 4-[(4-fluorophenyl)methylamino]c…

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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	6.51	-10.11	1	4	0	62	278.29	3	↓ MOL2 SDF SMILES Flexibase

41529753

Analogs

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Popular Name: 4-[(4-methoxyphenyl)methylamino]cinnoline-3-carbonitrile 4-[(4-methoxyphenyl)methylamino]…

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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)	3.16	5.75	-10.63	1	5	0	71	290.326	4	↓ MOL2 SDF SMILES Flexibase

41529783

Analogs

41529786

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1S)-1-phenylethyl]amino]cinnoline-3-carbonitrile 4-[[(1S)-1-phenylethyl]amino]cin…

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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)	3.67	7.62	-9.97	1	4	0	62	274.327	3	↓ MOL2 SDF SMILES Flexibase

41529786

Analogs

41529783

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carbonitrile 4-[[(1R)-1-phenylethyl]amino]cin…

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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)	3.67	7.82	-8.73	1	4	0	62	274.327	3	↓ MOL2 SDF SMILES Flexibase

41529789

Analogs

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Popular Name: 4-[benzyl(methyl)amino]cinnoline-3-carbonitrile 4-[benzyl(methyl)amino]cinnoline…

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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	9.08	-7.94	0	4	0	53	274.327	3	↓ MOL2 SDF SMILES Flexibase

41529792

Analogs

41529798

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Popular Name: 4-[benzyl(ethyl)amino]cinnoline-3-carbonitrile 4-[benzyl(ethyl)amino]cinnoline-…

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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)	3.73	9.7	-8.1	0	4	0	53	288.354	4	↓ MOL2 SDF SMILES Flexibase

41529795

Analogs

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Popular Name: 4-[(4-methoxyphenyl)methyl-methyl-amino]cinnoline-3-carbonitrile 4-[(4-methoxyphenyl)methyl-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)	3.41	8.38	-8.95	0	5	0	62	304.353	4	↓ MOL2 SDF SMILES Flexibase

41529802

Analogs

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Popular Name: 4-[(4-fluorophenyl)methyl-methyl-amino]cinnoline-3-carbonitrile 4-[(4-fluorophenyl)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)	3.52	9.15	-8.54	0	4	0	53	292.317	3	↓ MOL2 SDF SMILES Flexibase

41529805

Analogs

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Popular Name: 4-[(3,4-dimethoxyphenyl)methyl-methyl-amino]cinnoline-3-carbonitrile 4-[(3,4-dimethoxyphenyl)methyl-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)	3.00	8.29	-10.49	0	6	0	71	334.379	5	↓ MOL2 SDF SMILES Flexibase

41529808

Analogs

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Popular Name: 4-[(4-chlorophenyl)methyl-methyl-amino]cinnoline-3-carbonitrile 4-[(4-chlorophenyl)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)	4.03	9.6	-8.02	0	4	0	53	308.772	3	↓ MOL2 SDF SMILES Flexibase

41529811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2-fluorophenyl)methyl-methyl-amino]cinnoline-3-carbonitrile 4-[(2-fluorophenyl)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)	3.47	8.82	-10.45	0	4	0	53	292.317	3	↓ MOL2 SDF SMILES Flexibase

41529814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-fluorophenyl)methyl-methyl-amino]cinnoline-3-carbonitrile 4-[(3-fluorophenyl)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)	3.49	9.15	-9.31	0	4	0	53	292.317	3	↓ MOL2 SDF SMILES Flexibase

41529989

Analogs

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Popular Name: 4-(o-tolylmethylamino)cinnoline-3-carbonitrile 4-(o-tolylmethylamino)cinnoline-…

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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)	3.51	7.16	-9.55	1	4	0	62	274.327	3	↓ MOL2 SDF SMILES Flexibase

41529992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(m-tolylmethylamino)cinnoline-3-carbonitrile 4-(m-tolylmethylamino)cinnoline-…

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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)	3.53	7.11	-9.47	1	4	0	62	274.327	3	↓ MOL2 SDF SMILES Flexibase

41529995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4-chlorophenyl)methylamino]cinnoline-3-carbonitrile 4-[(4-chlorophenyl)methylamino]c…

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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)	3.79	6.97	-9.59	1	4	0	62	294.745	3	↓ MOL2 SDF SMILES Flexibase

41529997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-chlorophenyl)methylamino]cinnoline-3-carbonitrile 4-[(3-chlorophenyl)methylamino]c…

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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)	3.76	6.96	-9.67	1	4	0	62	294.745	3	↓ MOL2 SDF SMILES Flexibase

41530000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2-fluorophenyl)methylamino]cinnoline-3-carbonitrile 4-[(2-fluorophenyl)methylamino]c…

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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)	3.22	6.47	-11.28	1	4	0	62	278.29	3	↓ MOL2 SDF SMILES Flexibase

41530003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-fluorophenyl)methylamino]cinnoline-3-carbonitrile 4-[(3-fluorophenyl)methylamino]c…

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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	6.51	-10.15	1	4	0	62	278.29	3	↓ MOL2 SDF SMILES Flexibase

41530006

Analogs

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Popular Name: 4-[(2-methoxyphenyl)methylamino]cinnoline-3-carbonitrile 4-[(2-methoxyphenyl)methylamino]…

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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)	3.12	5.78	-11.14	1	5	0	71	290.326	4	↓ MOL2 SDF SMILES Flexibase

41530009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-methoxyphenyl)methylamino]cinnoline-3-carbonitrile 4-[(3-methoxyphenyl)methylamino]…

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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)	3.14	5.74	-10.77	1	5	0	71	290.326	4	↓ MOL2 SDF SMILES Flexibase

41530012

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3,4-dimethoxyphenyl)methylamino]cinnoline-3-carbonitrile 4-[(3,4-dimethoxyphenyl)methylam…

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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	5.64	-12.77	1	6	0	80	320.352	5	↓ MOL2 SDF SMILES Flexibase

41530024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4-ethoxyphenyl)methylamino]cinnoline-3-carbonitrile 4-[(4-ethoxyphenyl)methylamino]c…

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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)	3.54	6.67	-10.42	1	5	0	71	304.353	5	↓ MOL2 SDF SMILES Flexibase

41530321

Analogs

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Popular Name: 4-(benzylamino)-6-methyl-cinnoline-3-carbonitrile 4-(benzylamino)-6-methyl-cinnoli…

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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)	3.53	7.1	-8.86	1	4	0	62	274.327	3	↓ MOL2 SDF SMILES Flexibase

41530324

Analogs

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Popular Name: 4-[(2-chlorophenyl)methylamino]-6-methyl-cinnoline-3-carbonitrile 4-[(2-chlorophenyl)methylamino]-…

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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)	4.16	7.51	-9.2	1	4	0	62	308.772	3	↓ MOL2 SDF SMILES Flexibase

41530327

Analogs

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Popular Name: 6-methyl-4-(p-tolylmethylamino)cinnoline-3-carbonitrile 6-methyl-4-(p-tolylmethylamino)c…

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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	7.78	-8.76	1	4	0	62	288.354	3	↓ MOL2 SDF SMILES Flexibase

41530330

Analogs

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Popular Name: 4-[(4-fluorophenyl)methylamino]-6-methyl-cinnoline-3-carbonitrile 4-[(4-fluorophenyl)methylamino]-…

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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)	3.70	7.17	-9.31	1	4	0	62	292.317	3	↓ MOL2 SDF SMILES Flexibase

41530333

Analogs

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Popular Name: 4-[(4-methoxyphenyl)methylamino]-6-methyl-cinnoline-3-carbonitrile 4-[(4-methoxyphenyl)methylamino]…

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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)	3.59	6.4	-10.04	1	5	0	71	304.353	4	↓ MOL2 SDF SMILES Flexibase

41530363

Analogs

41530366

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-4-[[(1S)-1-phenylethyl]amino]cinnoline-3-carbonitrile 6-methyl-4-[[(1S)-1-phenylethyl]…

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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	8.4	-8.6	1	4	0	62	288.354	3	↓ MOL2 SDF SMILES Flexibase

41530366

Analogs

41530363

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-4-[[(1R)-1-phenylethyl]amino]cinnoline-3-carbonitrile 6-methyl-4-[[(1R)-1-phenylethyl]…

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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	8.46	-8.19	1	4	0	62	288.354	3	↓ MOL2 SDF SMILES Flexibase

41530369

Analogs

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Popular Name: 4-[benzyl(methyl)amino]-6-methyl-cinnoline-3-carbonitrile 4-[benzyl(methyl)amino]-6-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)	3.78	9.73	-7.66	0	4	0	53	288.354	3	↓ MOL2 SDF SMILES Flexibase

41530372

Analogs

41530378

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Popular Name: 4-[benzyl(ethyl)amino]-6-methyl-cinnoline-3-carbonitrile 4-[benzyl(ethyl)amino]-6-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)	4.15	10.35	-7.73	0	4	0	53	302.381	4	↓ MOL2 SDF SMILES Flexibase

41530375

Analogs

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Popular Name: 4-[(4-methoxyphenyl)methyl-methyl-amino]-6-methyl-cinnoline-3-carbonitrile 4-[(4-methoxyphenyl)methyl-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)	3.83	9.03	-8.47	0	5	0	62	318.38	4	↓ MOL2 SDF SMILES Flexibase

41530381

Analogs

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Popular Name: 4-[(4-fluorophenyl)methyl-methyl-amino]-6-methyl-cinnoline-3-carbonitrile 4-[(4-fluorophenyl)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)	3.94	9.8	-8.01	0	4	0	53	306.344	3	↓ MOL2 SDF SMILES Flexibase

41530384

Analogs

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Popular Name: 4-[(3,4-dimethoxyphenyl)methyl-methyl-amino]-6-methyl-cinnoline-3-carbonitrile 4-[(3,4-dimethoxyphenyl)methyl-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)	3.42	8.93	-10.5	0	6	0	71	348.406	5	↓ MOL2 SDF SMILES Flexibase

41530387

Analogs

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Popular Name: 4-[(4-chlorophenyl)methyl-methyl-amino]-6-methyl-cinnoline-3-carbonitrile 4-[(4-chlorophenyl)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)	4.46	10.25	-7.53	0	4	0	53	322.799	3	↓ MOL2 SDF SMILES Flexibase

41530390

Analogs

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Popular Name: 4-[(2-fluorophenyl)methyl-methyl-amino]-6-methyl-cinnoline-3-carbonitrile 4-[(2-fluorophenyl)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)	3.89	9.64	-8.18	0	4	0	53	306.344	3	↓ MOL2 SDF SMILES Flexibase

41530393

Analogs

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Popular Name: 4-[(3-fluorophenyl)methyl-methyl-amino]-6-methyl-cinnoline-3-carbonitrile 4-[(3-fluorophenyl)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)	3.92	9.8	-8.04	0	4	0	53	306.344	3	↓ MOL2 SDF SMILES Flexibase

41530565

Analogs

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Popular Name: 6-methyl-4-(o-tolylmethylamino)cinnoline-3-carbonitrile 6-methyl-4-(o-tolylmethylamino)c…

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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)	3.93	7.81	-8.78	1	4	0	62	288.354	3	↓ MOL2 SDF SMILES Flexibase

41530568

Analogs

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Popular Name: 6-methyl-4-(m-tolylmethylamino)cinnoline-3-carbonitrile 6-methyl-4-(m-tolylmethylamino)c…

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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)	3.96	7.77	-8.77	1	4	0	62	288.354	3	↓ MOL2 SDF SMILES Flexibase

41530571

Analogs

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Popular Name: 4-[(4-chlorophenyl)methylamino]-6-methyl-cinnoline-3-carbonitrile 4-[(4-chlorophenyl)methylamino]-…

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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	7.62	-8.84	1	4	0	62	308.772	3	↓ MOL2 SDF SMILES Flexibase

41530574

Analogs

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Popular Name: 4-[(3-chlorophenyl)methylamino]-6-methyl-cinnoline-3-carbonitrile 4-[(3-chlorophenyl)methylamino]-…

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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	7.61	-8.91	1	4	0	62	308.772	3	↓ MOL2 SDF SMILES Flexibase

41530577

Analogs

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Popular Name: 4-[(2-fluorophenyl)methylamino]-6-methyl-cinnoline-3-carbonitrile 4-[(2-fluorophenyl)methylamino]-…

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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)	3.65	7.12	-9.83	1	4	0	62	292.317	3	↓ MOL2 SDF SMILES Flexibase

41530580

Analogs

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Popular Name: 4-[(3-fluorophenyl)methylamino]-6-methyl-cinnoline-3-carbonitrile 4-[(3-fluorophenyl)methylamino]-…

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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)	3.67	7.17	-9.42	1	4	0	62	292.317	3	↓ MOL2 SDF SMILES Flexibase

41530583

Analogs

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Popular Name: 4-[(2-methoxyphenyl)methylamino]-6-methyl-cinnoline-3-carbonitrile 4-[(2-methoxyphenyl)methylamino]…

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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)	3.54	6.44	-10.16	1	5	0	71	304.353	4	↓ MOL2 SDF SMILES Flexibase

41530586

Analogs

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Popular Name: 4-[(3-methoxyphenyl)methylamino]-6-methyl-cinnoline-3-carbonitrile 4-[(3-methoxyphenyl)methylamino]…

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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)	3.57	6.4	-10	1	5	0	71	304.353	4	↓ MOL2 SDF SMILES Flexibase

41530589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3,4-dimethoxyphenyl)methylamino]-6-methyl-cinnoline-3-carbonitrile 4-[(3,4-dimethoxyphenyl)methylam…

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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)	3.18	6.3	-11.96	1	6	0	80	334.379	5	↓ MOL2 SDF SMILES Flexibase

41530601

Analogs

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Popular Name: 4-[(4-ethoxyphenyl)methylamino]-6-methyl-cinnoline-3-carbonitrile 4-[(4-ethoxyphenyl)methylamino]-…

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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)	3.97	7.32	-9.69	1	5	0	71	318.38	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 544295
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 = 544295 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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', {
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