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ZINC Item

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6050791

Analogs

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Popular Name: 1-[5-(3-methoxyphenyl)-1,4-diazabicyclo[4.3.0]nona-6,8-dien-4-yl]pentan-1-one 1-[5-(3-methoxyphenyl)-1,4-diaza…

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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)	3.90	1.55	-15.23	0	4	0	34	312.413	5	↓ MOL2 SDF SMILES Flexibase

6050792

Analogs

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Popular Name: 1-[5-(3-methoxyphenyl)-1,4-diazabicyclo[4.3.0]nona-6,8-dien-4-yl]pentan-1-one 1-[5-(3-methoxyphenyl)-1,4-diaza…

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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)	3.90	1.34	-12.6	0	4	0	34	312.413	5	↓ MOL2 SDF SMILES Flexibase

6050832

Analogs

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Popular Name: 1-[5-(3-methoxyphenyl)-1,4-diazabicyclo[4.3.0]nona-6,8-dien-4-yl]hexan-1-one 1-[5-(3-methoxyphenyl)-1,4-diaza…

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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)	4.41	1.67	-15.1	0	4	0	34	326.44	6	↓ MOL2 SDF SMILES Flexibase

6050833

Analogs

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Popular Name: 1-[5-(3-methoxyphenyl)-1,4-diazabicyclo[4.3.0]nona-6,8-dien-4-yl]hexan-1-one 1-[5-(3-methoxyphenyl)-1,4-diaza…

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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)	4.41	1.46	-12.99	0	4	0	34	326.44	6	↓ MOL2 SDF SMILES Flexibase

6050856

Analogs

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Popular Name: 1-[5-(3-methoxyphenyl)-1,4-diazabicyclo[4.3.0]nona-6,8-dien-4-yl]heptan-1-one 1-[5-(3-methoxyphenyl)-1,4-diaza…

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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	1.81	-12.66	0	4	0	34	340.467	7	↓ MOL2 SDF SMILES Flexibase

6050857

Analogs

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Popular Name: 1-[5-(3-methoxyphenyl)-1,4-diazabicyclo[4.3.0]nona-6,8-dien-4-yl]heptan-1-one 1-[5-(3-methoxyphenyl)-1,4-diaza…

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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	1.58	-12.58	0	4	0	34	340.467	7	↓ MOL2 SDF SMILES Flexibase

6051174

Analogs

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Popular Name: (4-butoxyphenyl)-[5-(3-methoxyphenyl)-1,4-diazabicyclo[4.3.0]nona-6,8-dien-4-yl]-methanone (4-butoxyphenyl)-[5-(3-methoxyph…

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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)	4.69	2.09	-10.98	0	5	0	43	404.51	7	↓ MOL2 SDF SMILES Flexibase

6051175

Analogs

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Popular Name: (4-butoxyphenyl)-[5-(3-methoxyphenyl)-1,4-diazabicyclo[4.3.0]nona-6,8-dien-4-yl]-methanone (4-butoxyphenyl)-[5-(3-methoxyph…

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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)	4.69	1.28	-12.91	0	5	0	43	404.51	7	↓ MOL2 SDF SMILES Flexibase

6051268

Analogs

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Popular Name: 2-ethyl-1-[5-(m-tolyl)-1,4-diazabicyclo[4.3.0]nona-6,8-dien-4-yl]-hexan-1-one 2-ethyl-1-[5-(m-tolyl)-1,4-diaza…

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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)	5.54	2.43	-11.85	0	3	0	25	338.495	6	↓ MOL2 SDF SMILES Flexibase

6051270

Analogs

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Popular Name: 2-ethyl-1-[5-(m-tolyl)-1,4-diazabicyclo[4.3.0]nona-6,8-dien-4-yl]-hexan-1-one 2-ethyl-1-[5-(m-tolyl)-1,4-diaza…

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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)	5.54	2.25	-10.02	0	3	0	25	338.495	6	↓ MOL2 SDF SMILES Flexibase

6051299

Analogs

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Popular Name: 2-ethyl-1-[5-(m-tolyl)-1,4-diazabicyclo[4.3.0]nona-6,8-dien-4-yl]-hexan-1-one 2-ethyl-1-[5-(m-tolyl)-1,4-diaza…

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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)	5.54	2.32	-12.23	0	3	0	25	338.495	6	↓ MOL2 SDF SMILES Flexibase

6051301

Analogs

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Popular Name: 2-ethyl-1-[5-(m-tolyl)-1,4-diazabicyclo[4.3.0]nona-6,8-dien-4-yl]-hexan-1-one 2-ethyl-1-[5-(m-tolyl)-1,4-diaza…

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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)	5.54	2.12	-10.38	0	3	0	25	338.495	6	↓ MOL2 SDF SMILES Flexibase

6541143

Analogs

6541146

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Popular Name: 6-[(2-methyl-3,6-diazabicyclo[4.3.0]nona-7,9-dien-3-yl)sulfonyl]-3,4-dihydro-1H-quinolin-2-one 6-[(2-methyl-3,6-diazabicyclo[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)	1.96	5.21	-13.88	1	6	0	71	345.424	2	↓ MOL2 SDF SMILES Flexibase

6541146

Analogs

6541143

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Popular Name: 6-[(2-methyl-3,6-diazabicyclo[4.3.0]nona-7,9-dien-3-yl)sulfonyl]-3,4-dihydro-1H-quinolin-2-one 6-[(2-methyl-3,6-diazabicyclo[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)	1.96	-4.77	-13.66	1	6	0	71	345.424	2	↓ MOL2 SDF SMILES Flexibase

40333380

Analogs

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Popular Name: (5-amino-2-chloro-phenyl)-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (5-amino-2-chloro-phenyl)-[(1R)-…

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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)	1.85	6.62	-11.33	2	4	0	51	303.793	1	↓ MOL2 SDF SMILES Flexibase

40333381

Analogs

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Popular Name: (5-amino-2-chloro-phenyl)-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (5-amino-2-chloro-phenyl)-[(1S)-…

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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)	1.85	6.81	-12.26	2	4	0	51	303.793	1	↓ MOL2 SDF SMILES Flexibase

40333384

Analogs

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Popular Name: (2-amino-4-chloro-phenyl)-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (2-amino-4-chloro-phenyl)-[(1R)-…

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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)	2.26	6.83	-7.75	2	4	0	51	303.793	1	↓ MOL2 SDF SMILES Flexibase

40333385

Analogs

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Popular Name: (2-amino-4-chloro-phenyl)-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (2-amino-4-chloro-phenyl)-[(1S)-…

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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)	2.26	7.01	-8.45	2	4	0	51	303.793	1	↓ MOL2 SDF SMILES Flexibase

40333386

Analogs

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Popular Name: (4-amino-2-chloro-phenyl)-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (4-amino-2-chloro-phenyl)-[(1R)-…

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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)	1.85	6.63	-11.72	2	4	0	51	303.793	1	↓ MOL2 SDF SMILES Flexibase

40333387

Analogs

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Popular Name: (4-amino-2-chloro-phenyl)-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (4-amino-2-chloro-phenyl)-[(1S)-…

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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)	1.85	6.81	-12.63	2	4	0	51	303.793	1	↓ MOL2 SDF SMILES Flexibase

40333388

Analogs

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Popular Name: (2-amino-5-chloro-phenyl)-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (2-amino-5-chloro-phenyl)-[(1R)-…

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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)	2.26	6.83	-7.63	2	4	0	51	303.793	1	↓ MOL2 SDF SMILES Flexibase

40333389

Analogs

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Popular Name: (2-amino-5-chloro-phenyl)-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (2-amino-5-chloro-phenyl)-[(1S)-…

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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)	2.26	7.01	-8.36	2	4	0	51	303.793	1	↓ MOL2 SDF SMILES Flexibase

40333390

Analogs

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Popular Name: (3-amino-2-methyl-phenyl)-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (3-amino-2-methyl-phenyl)-[(1R)-…

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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)	2.00	6.83	-9.62	2	4	0	51	283.375	1	↓ MOL2 SDF SMILES Flexibase

40333391

Analogs

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Popular Name: (3-amino-2-methyl-phenyl)-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (3-amino-2-methyl-phenyl)-[(1S)-…

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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)	2.00	7.01	-10.57	2	4	0	51	283.375	1	↓ MOL2 SDF SMILES Flexibase

40333392

Analogs

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Popular Name: 2-(2-aminophenyl)-1-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone 2-(2-aminophenyl)-1-[(1R)-1,6-di…

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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)	2.17	7.35	-11.55	2	4	0	51	283.375	2	↓ MOL2 SDF SMILES Flexibase

40333393

Analogs

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Popular Name: 2-(2-aminophenyl)-1-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone 2-(2-aminophenyl)-1-[(1S)-1,6-di…

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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)	2.17	7.52	-12.9	2	4	0	51	283.375	2	↓ MOL2 SDF SMILES Flexibase

40333394

Analogs

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Popular Name: (2-amino-3-methyl-phenyl)-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (2-amino-3-methyl-phenyl)-[(1S)-…

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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)	2.00	7.29	-9.63	2	4	0	51	283.375	1	↓ MOL2 SDF SMILES Flexibase

40333395

Analogs

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Popular Name: (2-amino-3-methyl-phenyl)-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (2-amino-3-methyl-phenyl)-[(1R)-…

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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)	2.00	7.12	-8.77	2	4	0	51	283.375	1	↓ MOL2 SDF SMILES Flexibase

40333396

Analogs

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Popular Name: (2-amino-6-methyl-phenyl)-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (2-amino-6-methyl-phenyl)-[(1S)-…

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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)	2.00	7.04	-9.94	2	4	0	51	283.375	1	↓ MOL2 SDF SMILES Flexibase

40333397

Analogs

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Popular Name: (2-amino-6-methyl-phenyl)-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (2-amino-6-methyl-phenyl)-[(1R)-…

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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)	2.00	6.86	-8.79	2	4	0	51	283.375	1	↓ MOL2 SDF SMILES Flexibase

40333398

Analogs

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Popular Name: (3-amino-4-fluoro-phenyl)-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (3-amino-4-fluoro-phenyl)-[(1R)-…

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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)	1.74	6.26	-9.29	2	4	0	51	287.338	1	↓ MOL2 SDF SMILES Flexibase

40333399

Analogs

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Popular Name: (3-amino-4-fluoro-phenyl)-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (3-amino-4-fluoro-phenyl)-[(1S)-…

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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)	1.74	6.35	-8.89	2	4	0	51	287.338	1	↓ MOL2 SDF SMILES Flexibase

40333400

Analogs

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Popular Name: 2-(4-aminopyrazol-1-yl)-1-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone 2-(4-aminopyrazol-1-yl)-1-[(1R)-…

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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)	0.41	4.62	-16.92	2	6	0	69	273.34	2	↓ MOL2 SDF SMILES Flexibase

40333401

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Popular Name: 2-(4-aminopyrazol-1-yl)-1-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone 2-(4-aminopyrazol-1-yl)-1-[(1S)-…

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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)	0.41	4.78	-18.52	2	6	0	69	273.34	2	↓ MOL2 SDF SMILES Flexibase

40333404

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Popular Name: (5-amino-2-fluoro-phenyl)-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (5-amino-2-fluoro-phenyl)-[(1R)-…

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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)	1.34	6.19	-13.27	2	4	0	51	287.338	1	↓ MOL2 SDF SMILES Flexibase

40333405

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Popular Name: (5-amino-2-fluoro-phenyl)-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (5-amino-2-fluoro-phenyl)-[(1S)-…

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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)	1.34	6.39	-14.27	2	4	0	51	287.338	1	↓ MOL2 SDF SMILES Flexibase

40333406

Analogs

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Popular Name: (4-amino-1H-pyrrol-2-yl)-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (4-amino-1H-pyrrol-2-yl)-[(1R)-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)	1.20	4.46	-10.64	3	5	0	67	258.325	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	3.36	-55.71	3	5	1	65	259.333	1	↓ MOL2 SDF SMILES Flexibase

40333407

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Popular Name: (4-amino-1H-pyrrol-2-yl)-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (4-amino-1H-pyrrol-2-yl)-[(1S)-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)	1.20	4.81	-10.23	3	5	0	67	258.325	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	3.55	-53.65	3	5	1	65	259.333	1	↓ MOL2 SDF SMILES Flexibase

40333408

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Popular Name: (4-amino-1-methyl-pyrrol-2-yl)-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanon (4-amino-1-methyl-pyrrol-2-yl)-[…

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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	5.56	-9.41	2	5	0	56	272.352	1	↓ MOL2 SDF SMILES Flexibase

40333409

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Popular Name: (4-amino-1-methyl-pyrrol-2-yl)-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanon (4-amino-1-methyl-pyrrol-2-yl)-[…

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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	5.71	-10.25	2	5	0	56	272.352	1	↓ MOL2 SDF SMILES Flexibase

40333410

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Popular Name: (4-amino-1-ethyl-pyrrol-2-yl)-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (4-amino-1-ethyl-pyrrol-2-yl)-[(…

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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)	1.65	6.75	-9.75	2	5	0	56	286.379	2	↓ MOL2 SDF SMILES Flexibase

40333411

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Popular Name: (4-amino-1-ethyl-pyrrol-2-yl)-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (4-amino-1-ethyl-pyrrol-2-yl)-[(…

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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)	1.65	6.57	-8.84	2	5	0	56	286.379	2	↓ MOL2 SDF SMILES Flexibase

40333412

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Popular Name: 2-(3-amino-1,2,4-triazol-1-yl)-1-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethano 2-(3-amino-1,2,4-triazol-1-yl)-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)	-0.12	7.78	-21.33	2	7	0	82	274.328	2	↓ MOL2 SDF SMILES Flexibase

40333413

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Popular Name: 2-(3-amino-1,2,4-triazol-1-yl)-1-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethano 2-(3-amino-1,2,4-triazol-1-yl)-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)	-0.12	7.94	-23.02	2	7	0	82	274.328	2	↓ MOL2 SDF SMILES Flexibase

40333414

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Popular Name: (5-amino-2-methyl-3-pyridyl)-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (5-amino-2-methyl-3-pyridyl)-[(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)	0.95	4.94	-10.8	2	5	0	64	284.363	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.95	5.35	-40.03	3	5	1	65	285.371	1	↓ MOL2 SDF SMILES Flexibase

40333415

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Popular Name: (5-amino-2-methyl-3-pyridyl)-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (5-amino-2-methyl-3-pyridyl)-[(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)	0.95	5.1	-11.53	2	5	0	64	284.363	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.95	5.52	-40.94	3	5	1	65	285.371	1	↓ MOL2 SDF SMILES Flexibase

40333418

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Popular Name: (3-amino-4-bromo-phenyl)-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (3-amino-4-bromo-phenyl)-[(1R)-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)	2.39	6.87	-8.67	2	4	0	51	348.244	1	↓ MOL2 SDF SMILES Flexibase

40333419

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Popular Name: (3-amino-4-bromo-phenyl)-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (3-amino-4-bromo-phenyl)-[(1S)-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)	2.39	6.96	-8.51	2	4	0	51	348.244	1	↓ MOL2 SDF SMILES Flexibase

40333428

Analogs

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Popular Name: (2,4-diaminophenyl)-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (2,4-diaminophenyl)-[(1R)-1,6-di…

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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)	0.65	4.19	-9.45	4	5	0	77	284.363	1	↓ MOL2 SDF SMILES Flexibase

40333429

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Popular Name: (2,4-diaminophenyl)-[(1S)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (2,4-diaminophenyl)-[(1S)-1,6-di…

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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)	0.65	4.37	-10.32	4	5	0	77	284.363	1	↓ MOL2 SDF SMILES Flexibase

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