ZINC 12

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ZINC Item

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37279507

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-7-benzyl-3-(2,4-difluorophenyl)purine-2,6-dione 1-allyl-7-benzyl-3-(2,4-difluoro…

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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)	4.04	13.92	-13.79	0	6	0	62	394.381	5	↓ MOL2 SDF SMILES Flexibase

37279509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzyl-3-(2,4-difluorophenyl)-1-isopentyl-purine-2,6-dione 7-benzyl-3-(2,4-difluorophenyl)-…

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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)	5.05	15.41	-13.36	0	6	0	62	424.451	6	↓ MOL2 SDF SMILES Flexibase

37279512

Analogs

35830755

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzyl-1-ethyl-3-(o-tolyl)purine-2,6-dione 7-benzyl-1-ethyl-3-(o-tolyl)puri…

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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	14.01	-14.48	0	6	0	62	360.417	4	↓ MOL2 SDF SMILES Flexibase

37279514

Analogs

35830622

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzyl-1-isopentyl-3-(o-tolyl)purine-2,6-dione 7-benzyl-1-isopentyl-3-(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)	5.20	16.08	-13.92	0	6	0	62	402.498	6	↓ MOL2 SDF SMILES Flexibase

37279516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-7-benzyl-3-(3-chlorophenyl)purine-2,6-dione 1-allyl-7-benzyl-3-(3-chlorophen…

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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)	4.44	14.23	-13.69	0	6	0	62	392.846	5	↓ MOL2 SDF SMILES Flexibase

37279518

Analogs

35830676

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzyl-3-(3-chlorophenyl)-1-ethyl-purine-2,6-dione 7-benzyl-3-(3-chlorophenyl)-1-et…

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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)	4.17	13.68	-13.76	0	6	0	62	380.835	4	↓ MOL2 SDF SMILES Flexibase

37279522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzyl-3-(3-chlorophenyl)-1-isopentyl-purine-2,6-dione 7-benzyl-3-(3-chlorophenyl)-1-is…

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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)	5.45	15.73	-13.35	0	6	0	62	422.916	6	↓ MOL2 SDF SMILES Flexibase

37279524

Analogs

35830714

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzyl-1-ethyl-3-(m-tolyl)purine-2,6-dione 7-benzyl-1-ethyl-3-(m-tolyl)puri…

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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	13.83	-14.41	0	6	0	62	360.417	4	↓ MOL2 SDF SMILES Flexibase

37279526

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzyl-3-(4-fluorophenyl)-1-isopropyl-purine-2,6-dione 7-benzyl-3-(4-fluorophenyl)-1-is…

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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	13.71	-12.3	0	6	0	62	378.407	4	↓ MOL2 SDF SMILES Flexibase

37279528

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzyl-3-(4-fluorophenyl)-1-isopentyl-purine-2,6-dione 7-benzyl-3-(4-fluorophenyl)-1-is…

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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)	4.75	15.28	-12.23	0	6	0	62	406.461	6	↓ MOL2 SDF SMILES Flexibase

37279530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzyl-3-(4-fluorophenyl)-1-isobutyl-purine-2,6-dione 7-benzyl-3-(4-fluorophenyl)-1-is…

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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)	4.22	14.28	-12.16	0	6	0	62	392.434	5	↓ MOL2 SDF SMILES Flexibase

37279532

Analogs

35830613

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzyl-3-(4-chlorophenyl)-1-ethyl-purine-2,6-dione 7-benzyl-3-(4-chlorophenyl)-1-et…

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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)	3.99	13.68	-12.49	0	6	0	62	380.835	4	↓ MOL2 SDF SMILES Flexibase

37279534

Analogs

35830756

Draw Identity 99% 90% 80% 70%

Popular Name: 7-benzyl-3-(3,4-difluorophenyl)-1-isopropyl-purine-2,6-dione 7-benzyl-3-(3,4-difluorophenyl)-…

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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)	4.14	13.76	-12.9	0	6	0	62	396.397	4	↓ MOL2 SDF SMILES Flexibase

37279615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-(3-fluorophenyl)-7-(p-tolylmethyl)purine-2,6-dione 1-ethyl-3-(3-fluorophenyl)-7-(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)	4.11	13.9	-14.34	0	6	0	62	378.407	4	↓ MOL2 SDF SMILES Flexibase

37279617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-(3-fluorophenyl)-7-(m-tolylmethyl)purine-2,6-dione 1-ethyl-3-(3-fluorophenyl)-7-(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)	4.08	13.89	-14.17	0	6	0	62	378.407	4	↓ MOL2 SDF SMILES Flexibase

37279619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-(3-fluorophenyl)-7-[(3-fluorophenyl)methyl]purine-2,6-dione 1-ethyl-3-(3-fluorophenyl)-7-[(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)	3.80	13.29	-13.76	0	6	0	62	382.37	4	↓ MOL2 SDF SMILES Flexibase

37279627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione 7-[(3-chlorophenyl)methyl]-1-eth…

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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	13.1	-15.68	0	7	0	71	410.861	5	↓ MOL2 SDF SMILES Flexibase

37279629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3-chlorophenyl)methyl]-1-isobutyl-3-(2-methoxyphenyl)purine-2,6-dione 7-[(3-chlorophenyl)methyl]-1-iso…

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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)	4.93	14.15	-15.09	0	7	0	71	438.915	6	↓ MOL2 SDF SMILES Flexibase

37279631

Analogs

35830586

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-3-(2-chlorophenyl)-7-(o-tolylmethyl)purine-2,6-dione 1-allyl-3-(2-chlorophenyl)-7-(o-…

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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)	4.82	14.6	-14.09	0	6	0	62	406.873	5	↓ MOL2 SDF SMILES Flexibase

37279633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-3-(2-chlorophenyl)-7-[(3-fluorophenyl)methyl]purine-2,6-dione 1-allyl-3-(2-chlorophenyl)-7-[(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)	4.56	14.55	-14.34	0	6	0	62	410.836	5	↓ MOL2 SDF SMILES Flexibase

37279635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chlorophenyl)-7-[(3-fluorophenyl)methyl]-1-isopentyl-purine-2,6-dione 3-(2-chlorophenyl)-7-[(3-fluorop…

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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)	5.57	16.05	-13.88	0	6	0	62	440.906	6	↓ MOL2 SDF SMILES Flexibase

37279637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-isobutyl-purine-2,6-dione 3-(2-chlorophenyl)-7-[(3-chlorop…

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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)	5.55	15.49	-13.32	0	6	0	62	443.334	5	↓ MOL2 SDF SMILES Flexibase

37279639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chlorophenyl)-7-[(3-fluorophenyl)methyl]-1-isobutyl-purine-2,6-dione 3-(2-chlorophenyl)-7-[(3-fluorop…

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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)	5.04	15.05	-13.69	0	6	0	62	426.879	5	↓ MOL2 SDF SMILES Flexibase

37279645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(2,6-difluorophenyl)methyl]-1-ethyl-3-(4-fluorophenyl)purine-2,6-dione 7-[(2,6-difluorophenyl)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)	3.70	12.75	-10.91	0	6	0	62	400.36	4	↓ MOL2 SDF SMILES Flexibase

37279657

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-1-isopropyl-purine-2,6-dione 7-[(3-chlorophenyl)methyl]-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)	4.49	14.22	-11.26	0	6	0	62	412.852	4	↓ MOL2 SDF SMILES Flexibase

37279659

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorophenyl)-1-isopropyl-7-(o-tolylmethyl)purine-2,6-dione 3-(4-fluorophenyl)-1-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)	4.24	13.81	-11.23	0	6	0	62	392.434	4	↓ MOL2 SDF SMILES Flexibase

37279661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-1-isopropyl-purine-2,6-dione 3-(4-fluorophenyl)-7-[(3-fluorop…

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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	13.78	-11.78	0	6	0	62	396.397	4	↓ MOL2 SDF SMILES Flexibase

37279663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-isopropyl-purine-2,6-dione 7-[(3,4-difluorophenyl)methyl]-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)	4.09	13.83	-13.82	0	6	0	62	414.387	4	↓ MOL2 SDF SMILES Flexibase

37279665

Analogs

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Popular Name: 3-(4-fluorophenyl)-7-[(2-fluorophenyl)methyl]-1-isopentyl-purine-2,6-dione 3-(4-fluorophenyl)-7-[(2-fluorop…

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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)	4.86	15.31	-8.96	0	6	0	62	424.451	6	↓ MOL2 SDF SMILES Flexibase

37279667

Analogs

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Popular Name: 3-(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-1-isopentyl-purine-2,6-dione 3-(4-fluorophenyl)-7-[(4-fluorop…

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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)	4.91	15.34	-13.85	0	6	0	62	424.451	6	↓ MOL2 SDF SMILES Flexibase

37279669

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorophenyl)-1-isopentyl-7-(p-tolylmethyl)purine-2,6-dione 3-(4-fluorophenyl)-1-isopentyl-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)	5.20	15.95	-12.29	0	6	0	62	420.488	6	↓ MOL2 SDF SMILES Flexibase

37279671

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorophenyl)-1-isopentyl-7-(m-tolylmethyl)purine-2,6-dione 3-(4-fluorophenyl)-1-isopentyl-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)	5.17	15.95	-12.25	0	6	0	62	420.488	6	↓ MOL2 SDF SMILES Flexibase

37279673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-1-isopentyl-purine-2,6-dione 7-[(3-chlorophenyl)methyl]-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)	5.40	15.79	-11.33	0	6	0	62	440.906	6	↓ MOL2 SDF SMILES Flexibase

37279675

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-1-isopentyl-purine-2,6-dione 3-(4-fluorophenyl)-7-[(3-fluorop…

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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	15.34	-11.84	0	6	0	62	424.451	6	↓ MOL2 SDF SMILES Flexibase

37279677

Analogs

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Popular Name: 7-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-isopentyl-purine-2,6-dione 7-[(2,6-difluorophenyl)methyl]-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)	4.98	14.8	-10.45	0	6	0	62	442.441	6	↓ MOL2 SDF SMILES Flexibase

37279679

Analogs

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Popular Name: 3-(4-fluorophenyl)-1-isobutyl-7-(p-tolylmethyl)purine-2,6-dione 3-(4-fluorophenyl)-1-isobutyl-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)	4.67	15.19	-12.09	0	6	0	62	406.461	5	↓ MOL2 SDF SMILES Flexibase

37279681

Analogs

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Popular Name: 3-(4-fluorophenyl)-1-isobutyl-7-(o-tolylmethyl)purine-2,6-dione 3-(4-fluorophenyl)-1-isobutyl-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)	4.62	14.61	-10.98	0	6	0	62	406.461	5	↓ MOL2 SDF SMILES Flexibase

37279683

Analogs

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Popular Name: 3-(4-fluorophenyl)-7-[(3-fluorophenyl)methyl]-1-isobutyl-purine-2,6-dione 3-(4-fluorophenyl)-7-[(3-fluorop…

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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)	4.36	14.59	-11.73	0	6	0	62	410.424	5	↓ MOL2 SDF SMILES Flexibase

37279685

Analogs

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Popular Name: 7-[(3,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-1-isobutyl-purine-2,6-dione 7-[(3,4-difluorophenyl)methyl]-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)	4.47	14.64	-13.86	0	6	0	62	428.414	5	↓ MOL2 SDF SMILES Flexibase

37279687

Analogs

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Popular Name: 1-allyl-3-(4-chlorophenyl)-7-(o-tolylmethyl)purine-2,6-dione 1-allyl-3-(4-chlorophenyl)-7-(o-…

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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)	4.66	14.34	-11.28	0	6	0	62	406.873	5	↓ MOL2 SDF SMILES Flexibase

37279689

Analogs

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Popular Name: 3-(4-chlorophenyl)-1-ethyl-7-[(3-fluorophenyl)methyl]purine-2,6-dione 3-(4-chlorophenyl)-1-ethyl-7-[(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)	4.13	13.75	-12.03	0	6	0	62	398.825	4	↓ MOL2 SDF SMILES Flexibase

37279691

Analogs

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Popular Name: 3-(4-chlorophenyl)-1-ethyl-7-[(3-methoxyphenyl)methyl]purine-2,6-dione 3-(4-chlorophenyl)-1-ethyl-7-[(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)	4.02	12.98	-12.4	0	7	0	71	410.861	5	↓ MOL2 SDF SMILES Flexibase

37279701

Analogs

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Popular Name: 7-[(2-fluorophenyl)methyl]-1-isopentyl-3-(o-tolyl)purine-2,6-dione 7-[(2-fluorophenyl)methyl]-1-iso…

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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)	5.31	16.12	-10.68	0	6	0	62	420.488	6	↓ MOL2 SDF SMILES Flexibase

37279703

Analogs

35830622

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Popular Name: 1-isopentyl-3-(o-tolyl)-7-(p-tolylmethyl)purine-2,6-dione 1-isopentyl-3-(o-tolyl)-7-(p-tol…

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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)	5.65	16.75	-14.03	0	6	0	62	416.525	6	↓ MOL2 SDF SMILES Flexibase

37279705

Analogs

35830622

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Popular Name: 1-isopentyl-7-(m-tolylmethyl)-3-(o-tolyl)purine-2,6-dione 1-isopentyl-7-(m-tolylmethyl)-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)	5.62	16.75	-13.94	0	6	0	62	416.525	6	↓ MOL2 SDF SMILES Flexibase

37279708

Analogs

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Popular Name: 7-[(3-chlorophenyl)methyl]-1-isopentyl-3-(o-tolyl)purine-2,6-dione 7-[(3-chlorophenyl)methyl]-1-iso…

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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)	5.85	16.59	-12.68	0	6	0	62	436.943	6	↓ MOL2 SDF SMILES Flexibase

37279709

Analogs

35830622

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopentyl-3-(o-tolyl)-7-(o-tolylmethyl)purine-2,6-dione 1-isopentyl-3-(o-tolyl)-7-(o-tol…

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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)	5.60	16.2	-13.14	0	6	0	62	416.525	6	↓ MOL2 SDF SMILES Flexibase

37279711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3-fluorophenyl)methyl]-1-isopentyl-3-(o-tolyl)purine-2,6-dione 7-[(3-fluorophenyl)methyl]-1-iso…

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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)	5.34	16.15	-13.17	0	6	0	62	420.488	6	↓ MOL2 SDF SMILES Flexibase

37279713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(2,6-difluorophenyl)methyl]-1-isopentyl-3-(o-tolyl)purine-2,6-dione 7-[(2,6-difluorophenyl)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)	5.43	15.65	-12.46	0	6	0	62	438.478	6	↓ MOL2 SDF SMILES Flexibase

37279715

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3-fluorophenyl)methyl]-1-isobutyl-3-(o-tolyl)purine-2,6-dione 7-[(3-fluorophenyl)methyl]-1-iso…

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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	15.39	-13.18	0	6	0	62	406.461	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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