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ZINC Item

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64543143

Analogs

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Popular Name: 2,5-dimethyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 2,5-dimethyl-7-(4-methylanilino)…

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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)	2.56	10.27	-14.58	1	6	0	64	269.308	2	↓ MOL2 SDF SMILES Flexibase

64543144

Analogs

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Popular Name: 2-ethyl-5-methyl-7-(4-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 2-ethyl-5-methyl-7-(4-methylanil…

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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)	2.93	11.13	-14.31	1	6	0	64	283.335	3	↓ MOL2 SDF SMILES Flexibase

64543145

Analogs

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Popular Name: 2-isopropyl-5-methyl-7-(2-methylanilino)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 2-isopropyl-5-methyl-7-(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)	3.25	12.13	-14.05	1	6	0	64	297.362	3	↓ MOL2 SDF SMILES Flexibase

64543146

Analogs

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Popular Name: 7-anilino-2-isopropyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-anilino-2-isopropyl-5-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)	2.85	11.21	-14.13	1	6	0	64	283.335	3	↓ MOL2 SDF SMILES Flexibase

64543147

Analogs

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Popular Name: 7-(3,4-dimethylanilino)-2,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3,4-dimethylanilino)-2,5-dime…

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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)	2.93	10.82	-14.59	1	6	0	64	283.335	2	↓ MOL2 SDF SMILES Flexibase

64543148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3,4-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3,4-dimethylanilino)-2-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)	3.31	11.67	-14.41	1	6	0	64	297.362	3	↓ MOL2 SDF SMILES Flexibase

64543149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3,5-dimethylanilino)-2,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3,5-dimethylanilino)-2,5-dime…

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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)	2.93	10.92	-14.48	1	6	0	64	283.335	2	↓ MOL2 SDF SMILES Flexibase

64543150

Analogs

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Popular Name: 7-(3,5-dimethylanilino)-2-ethyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3,5-dimethylanilino)-2-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)	3.31	11.79	-14.23	1	6	0	64	297.362	3	↓ MOL2 SDF SMILES Flexibase

64543151

Analogs

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Popular Name: 7-(4-fluoro-3-methyl-anilino)-2,5-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(4-fluoro-3-methyl-anilino)-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)	2.65	10.29	-15.49	1	6	0	64	287.298	2	↓ MOL2 SDF SMILES Flexibase

65310749

Analogs

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Popular Name: 7-anilino-5-methyl-2-(2-phenoxyethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-anilino-5-methyl-2-(2-phenoxye…

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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	13.09	-17.23	1	7	0	73	361.405	6	↓ MOL2 SDF SMILES Flexibase

65310751

Analogs

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Popular Name: 7-anilino-5-methyl-2-(p-tolylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-anilino-5-methyl-2-(p-tolylmet…

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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	14.15	-14.55	1	6	0	64	345.406	4	↓ MOL2 SDF SMILES Flexibase

65310752

Analogs

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Popular Name: 7-anilino-5-methyl-2-[(4-vinylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-anilino-5-methyl-2-[(4-vinylph…

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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	14.56	-14.63	1	6	0	64	357.417	5	↓ MOL2 SDF SMILES Flexibase

65310753

Analogs

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Popular Name: 7-anilino-2-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-anilino-2-[(4-methoxyphenyl)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)	3.76	12.77	-15.27	1	7	0	73	361.405	5	↓ MOL2 SDF SMILES Flexibase

65310754

Analogs

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Popular Name: 7-anilino-2-[(4-chlorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-anilino-2-[(4-chlorophenyl)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)	4.38	13.99	-13.54	1	6	0	64	365.824	4	↓ MOL2 SDF SMILES Flexibase

65310756

Analogs

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Popular Name: 7-(3,4-dimethylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3,4-dimethylanilino)-5-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)	3.81	12.42	-14.07	1	6	0	64	311.389	4	↓ MOL2 SDF SMILES Flexibase

65310757

Analogs

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Popular Name: isopropyl isopropyl

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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	13.65	-19.27	1	8	0	91	369.425	6	↓ MOL2 SDF SMILES Flexibase

65310758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3,5-dimethylanilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3,5-dimethylanilino)-5-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)	3.81	12.54	-14.02	1	6	0	64	311.389	4	↓ MOL2 SDF SMILES Flexibase

65310759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3,5-dimethylanilino)-2-isobutyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3,5-dimethylanilino)-2-isobut…

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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	13.47	-13.69	1	6	0	64	325.416	4	↓ MOL2 SDF SMILES Flexibase

65310760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butyl-7-(3,5-dimethylanilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 2-butyl-7-(3,5-dimethylanilino)-…

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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)	4.37	13.32	-13.85	1	6	0	64	325.416	5	↓ MOL2 SDF SMILES Flexibase

65310761

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3,5-dimethylanilino)-2-isopropyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3,5-dimethylanilino)-2-isopro…

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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	12.61	-14.11	1	6	0	64	311.389	3	↓ MOL2 SDF SMILES Flexibase

65310762

Analogs

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Popular Name: 2-allyl-7-(3,5-dimethylanilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 2-allyl-7-(3,5-dimethylanilino)-…

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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)	3.58	12.41	-14.19	1	6	0	64	309.373	4	↓ MOL2 SDF SMILES Flexibase

65310763

Analogs

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Popular Name: 7-(3,5-dimethylanilino)-5-methyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimid 7-(3,5-dimethylanilino)-5-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)	3.31	12.15	-16.86	1	7	0	73	353.426	4	↓ MOL2 SDF SMILES Flexibase

65310764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3,5-dimethylanilino)-5-methyl-2-[[(2R)-tetrahydrofuran-2-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimid 7-(3,5-dimethylanilino)-5-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)	3.31	12.15	-17.01	1	7	0	73	353.426	4	↓ MOL2 SDF SMILES Flexibase

65310765

Analogs

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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)	3.16	12.86	-18.35	1	8	0	91	355.398	5	↓ MOL2 SDF SMILES Flexibase

65310766

Analogs

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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)	3.16	12.86	-18.44	1	8	0	91	355.398	5	↓ MOL2 SDF SMILES Flexibase

65310769

Analogs

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Popular Name: 7-(3,5-dimethylanilino)-5-methyl-2-[(3R)-2-oxotetrahydrofuran-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidin- 7-(3,5-dimethylanilino)-5-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)	1.77	12.34	-20.92	1	8	0	91	353.382	3	↓ MOL2 SDF SMILES Flexibase

65310770

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(3,5-dimethylanilino)-5-methyl-2-[(3S)-2-oxotetrahydrofuran-3-yl]-[1,2,4]triazolo[4,3-a]pyrimidin- 7-(3,5-dimethylanilino)-5-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)	1.77	12.35	-19.3	1	8	0	91	353.382	3	↓ MOL2 SDF SMILES Flexibase

65310771

Analogs

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Popular Name: 7-(3,5-dimethylanilino)-5-methyl-2-(4-pyridylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3,5-dimethylanilino)-5-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)	3.24	13.1	-15.05	1	7	0	77	360.421	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.24	13.56	-39.49	2	7	1	78	361.429	4	↓ MOL2 SDF SMILES Flexibase

65310773

Analogs

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Popular Name: 7-(4-fluoro-3-methyl-anilino)-5-methyl-2-propyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(4-fluoro-3-methyl-anilino)-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)	3.53	11.92	-15.02	1	6	0	64	315.352	4	↓ MOL2 SDF SMILES Flexibase

65310774

Analogs

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Popular Name: 7-(4-fluoro-3-methyl-anilino)-2-isobutyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(4-fluoro-3-methyl-anilino)-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)	3.77	12.83	-14.68	1	6	0	64	329.379	4	↓ MOL2 SDF SMILES Flexibase

65310775

Analogs

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Popular Name: 2-butyl-7-(4-fluoro-3-methyl-anilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 2-butyl-7-(4-fluoro-3-methyl-ani…

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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	12.7	-14.97	1	6	0	64	329.379	5	↓ MOL2 SDF SMILES Flexibase

65310776

Analogs

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Popular Name: 7-(4-fluoro-3-methyl-anilino)-2-isopropyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(4-fluoro-3-methyl-anilino)-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)	3.39	11.98	-15.08	1	6	0	64	315.352	3	↓ MOL2 SDF SMILES Flexibase

65310777

Analogs

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Popular Name: 2-allyl-7-(4-fluoro-3-methyl-anilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 2-allyl-7-(4-fluoro-3-methyl-ani…

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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)	3.29	11.78	-15.23	1	6	0	64	313.336	4	↓ MOL2 SDF SMILES Flexibase

65310779

Analogs

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Popular Name: 2-benzyl-7-(4-fluoro-3-methyl-anilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 2-benzyl-7-(4-fluoro-3-methyl-an…

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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)	4.24	14.24	-15.36	1	6	0	64	363.396	4	↓ MOL2 SDF SMILES Flexibase

65310782

Analogs

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Popular Name: 7-(4-fluoro-3-methyl-anilino)-5-methyl-2-(3-pyridylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(4-fluoro-3-methyl-anilino)-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)	3.01	12.46	-16.48	1	7	0	77	364.384	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.01	12.92	-40.35	2	7	1	78	365.392	4	↓ MOL2 SDF SMILES Flexibase

65310783

Analogs

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Popular Name: 7-(3-fluoro-4-methyl-anilino)-2-isopropyl-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3-fluoro-4-methyl-anilino)-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)	3.39	11.99	-13.59	1	6	0	64	315.352	3	↓ MOL2 SDF SMILES Flexibase

65310784

Analogs

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Popular Name: 7-(3-fluoro-4-methyl-anilino)-5-methyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]-[1,2,4]triazolo[4,3-a]p 7-(3-fluoro-4-methyl-anilino)-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)	3.02	11.53	-16.1	1	7	0	73	357.389	4	↓ MOL2 SDF SMILES Flexibase

65310785

Analogs

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Popular Name: 7-(3-fluoro-4-methyl-anilino)-5-methyl-2-[[(2R)-tetrahydrofuran-2-yl]methyl]-[1,2,4]triazolo[4,3-a]p 7-(3-fluoro-4-methyl-anilino)-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)	3.02	11.53	-16.44	1	7	0	73	357.389	4	↓ MOL2 SDF SMILES Flexibase

65310788

Analogs

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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)	2.88	12.23	-17.8	1	8	0	91	359.361	5	↓ MOL2 SDF SMILES Flexibase

65310789

Analogs

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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)	2.88	12.22	-17.58	1	8	0	91	359.361	5	↓ MOL2 SDF SMILES Flexibase

65310792

Analogs

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Popular Name: 2-benzyl-7-(3-fluoro-4-methyl-anilino)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 2-benzyl-7-(3-fluoro-4-methyl-an…

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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)	4.24	14.25	-13.97	1	6	0	64	363.396	4	↓ MOL2 SDF SMILES Flexibase

65310794

Analogs

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Popular Name: 7-(3-fluoro-4-methyl-anilino)-5-methyl-2-(2-pyridylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3-fluoro-4-methyl-anilino)-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)	3.07	12.42	-17.17	1	7	0	77	364.384	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	12.83	-36.84	2	7	1	78	365.392	4	↓ MOL2 SDF SMILES Flexibase

65310795

Analogs

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Popular Name: 7-(3-fluoro-4-methyl-anilino)-5-methyl-2-(3-pyridylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3-fluoro-4-methyl-anilino)-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)	3.01	12.47	-14.92	1	7	0	77	364.384	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.01	12.93	-39.96	2	7	1	78	365.392	4	↓ MOL2 SDF SMILES Flexibase

65310796

Analogs

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Popular Name: 7-(3-fluoro-4-methyl-anilino)-5-methyl-2-(4-pyridylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(3-fluoro-4-methyl-anilino)-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)	2.96	12.48	-14.66	1	7	0	77	364.384	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	12.94	-40.51	2	7	1	78	365.392	4	↓ MOL2 SDF SMILES Flexibase

65310797

Analogs

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Popular Name: 7-(4-fluoroanilino)-2-(2-phenoxyethyl)-[1,2,4]triazolo[4,3-a]pyrimidin-3-one 7-(4-fluoroanilino)-2-(2-phenoxy…

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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	12.62	-18.47	1	7	0	73	365.368	6	↓ MOL2 SDF SMILES Flexibase

67172740

Analogs

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Popular Name: 7-(thiomorpholin-4-yl)[1,2,4]triazolo[4,3-a]pyrimidin-3(2H)-one 7-(thiomorpholin-4-yl)[1,2,4]tri…

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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)	0.32	6.85	-13.32	1	6	0	66	237.288	1	↓ MOL2 SDF SMILES Flexibase

67172741

Analogs

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Popular Name: 7-(morpholin-4-yl)[1,2,4]triazolo[4,3-a]pyrimidin-3(2H)-one 7-(morpholin-4-yl)[1,2,4]triazol…

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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)	-0.22	4.63	-13.29	1	7	0	76	221.22	1	↓ MOL2 SDF SMILES Flexibase

67172742

Analogs

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Popular Name: 7-(2-ethylpiperidin-1-yl)[1,2,4]triazolo[4,3-a]pyrimidin-3(2H)-one 7-(2-ethylpiperidin-1-yl)[1,2,4]…

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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)	1.70	8.97	-11.66	1	6	0	66	247.302	2	↓ MOL2 SDF SMILES Flexibase

67172743

Analogs

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Popular Name: 7-(2-ethylpiperidin-1-yl)[1,2,4]triazolo[4,3-a]pyrimidin-3(2H)-one 7-(2-ethylpiperidin-1-yl)[1,2,4]…

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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)	1.70	9	-11.64	1	6	0	66	247.302	2	↓ MOL2 SDF SMILES Flexibase

67172744

Analogs

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Popular Name: 7-[4-(2,3-dimethylphenyl)piperazin-1-yl][1,2,4]triazolo[4,3-a]pyrimidin-3(2H)-one 7-[4-(2,3-dimethylphenyl)piperaz…

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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)	2.32	11.14	-12.8	1	7	0	70	324.388	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	11.04	-50.34	2	7	1	71	325.396	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 368221
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 = 368221 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=368221&filter.purchasability=annotated

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<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": "368221"        

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