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ZINC Item

Suppliers, Protomers, & Similar Substances

9421966

Analogs

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Popular Name: [4-(2-fluorophenyl)piperazin-1-yl]carbonylmethoxyBLAHone [4-(2-fluorophenyl)piperazin-1-y…

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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	9.93	-24.96	0	7	0	68	422.46	4	↓ MOL2 SDF SMILES Flexibase

9422150

Analogs

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Popular Name: (4-phenylpiperazin-1-yl)carbonylmethoxyBLAHone (4-phenylpiperazin-1-yl)carbonyl…

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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)	2.44	-2.51	-24.88	0	7	0	67	404.47	4	↓ MOL2 SDF SMILES Flexibase

18948278

Analogs

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Popular Name: N-[2-(morpholine-4-carbonyl)benzofuran-3-yl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbox N-[2-(morpholine-4-carbonyl)benz…

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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)	2.11	8.21	-17.85	1	9	0	107	458.474	3	↓ MOL2 SDF SMILES Flexibase

21531469

Analogs

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Popular Name: 3-(2,4-difluorophenyl)-1-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)urea 3-(2,4-difluorophenyl)-1-(9-oxo-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.91	7.14	-16.1	2	6	0	76	356.332	2	↓ MOL2 SDF SMILES Flexibase

21531471

Analogs

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Popular Name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)urea 3-(2,3-dihydro-1,4-benzodioxin-6…

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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)	2.16	6.16	-20.99	2	8	0	94	378.388	2	↓ MOL2 SDF SMILES Flexibase

12537879

Analogs

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Popular Name: 9-oxo-N-(2-pyridyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide 9-oxo-N-(2-pyridyl)-2,3-dihydro-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.44	7.5	-20.28	1	6	0	77	306.325	2	↓ MOL2 SDF SMILES Flexibase

12854343

Analogs

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Popular Name: N'-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methyl-pyrazol-4-yl]prop-2-enoyl]-9-oxo-2,3-dihydro-1H-pyrr N'-[(E)-3-[5-chloro-1-(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)	2.73	10.05	-17.87	2	9	0	111	506.925	5	↓ MOL2 SDF SMILES Flexibase

13008688

Analogs

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Popular Name: N-(3-amino-3-oxo-propyl)-N-(2-methoxyphenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbox N-(3-amino-3-oxo-propyl)-N-(2-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)	1.59	6.27	-20.21	2	8	0	108	406.442	6	↓ MOL2 SDF SMILES Flexibase

13008830

Analogs

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Popular Name: 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-[4-(dimethylsulfamoyl)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)	2.52	8.11	-20.75	0	9	0	108	457.508	8	↓ MOL2 SDF SMILES Flexibase

13009777

Analogs

3531563
3531565

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Popular Name: (4-ethoxyphenyl) (4-ethoxyphenyl)

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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)	3.75	10.2	-13.71	0	6	0	70	350.374	5	↓ MOL2 SDF SMILES Flexibase

13011390

Analogs

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Popular Name: N-(2-acetylphenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide N-(2-acetylphenyl)-9-oxo-2,3-dih…

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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)	2.19	8.68	-17.2	1	6	0	81	347.374	3	↓ MOL2 SDF SMILES Flexibase

13012309

Analogs

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Popular Name: N-(2,4-dichlorophenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide N-(2,4-dichlorophenyl)-9-oxo-2,3…

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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)	3.62	8.95	-12.65	1	5	0	64	374.227	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	7.3	-45.93	0	5	-1	70	373.219	2	↓ MOL2 SDF SMILES Flexibase

13013431

Analogs

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Popular Name: (2S)-2-[[4-[C-methyl-N-[(9-oxo2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]carbonimidoy (2S)-2-[[4-[C-methyl-N-[(9-oxo2,…

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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)	-0.29	5.58	-62.69	2	11	-1	163	496.525	7	↓ MOL2 SDF SMILES Flexibase

13264400

Analogs

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Popular Name: 2-[[4-[C-methyl-N-[(9-oxo2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]carbonimidoyl]phe 2-[[4-[C-methyl-N-[(9-oxo2,3-dih…

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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)	-0.08	4.91	-63.74	2	11	-1	163	482.498	7	↓ MOL2 SDF SMILES Flexibase

13264401

Analogs

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Popular Name: 3-[[4-[C-methyl-N-[(9-oxo2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]carbonimidoyl]phe 3-[[4-[C-methyl-N-[(9-oxo2,3-dih…

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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)	1.10	5.58	-63.55	2	11	-1	163	496.525	8	↓ MOL2 SDF SMILES Flexibase

62586865

Analogs

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Popular Name: N-[(1R)-3-(dimethylamino)-1-methyl-propyl]-N'-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)ox N-[(1R)-3-(dimethylamino)-1-meth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.36	6.22	-48.83	3	8	1	98	372.449	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.55	5.41	-68.25	2	8	0	104	371.441	6	↓ MOL2 SDF SMILES Flexibase

13683340

Analogs

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Popular Name: N-(5-methylthiazol-2-yl)-2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]acetamide N-(5-methylthiazol-2-yl)-2-[(9-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)	1.58	7.81	-29.73	1	7	0	86	356.407	4	↓ MOL2 SDF SMILES Flexibase

13683382

Analogs

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Popular Name: 7-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-ethoxy]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one 7-[2-[4-(4-methoxyphenyl)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)	2.50	8.89	-26.03	0	8	0	77	434.496	5	↓ MOL2 SDF SMILES Flexibase

13683479

Analogs

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Popular Name: N-[(1S,2R)-2-methylcyclohexyl]-2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]acetamide N-[(1S,2R)-2-methylcyclohexyl]-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)	2.75	9.42	-22.74	1	6	0	73	355.438	4	↓ MOL2 SDF SMILES Flexibase

13683483

Analogs

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Popular Name: N-[(1S,2S)-2-methylcyclohexyl]-2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]acetamide N-[(1S,2S)-2-methylcyclohexyl]-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)	2.75	9.02	-23.42	1	6	0	73	355.438	4	↓ MOL2 SDF SMILES Flexibase

13683487

Analogs

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Popular Name: N-[(1R,2R)-2-methylcyclohexyl]-2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]acetamide N-[(1R,2R)-2-methylcyclohexyl]-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)	2.75	9.02	-23.41	1	6	0	73	355.438	4	↓ MOL2 SDF SMILES Flexibase

13683492

Analogs

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Popular Name: N-[(1R,2S)-2-methylcyclohexyl]-2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]acetamide N-[(1R,2S)-2-methylcyclohexyl]-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)	2.75	9.42	-22.73	1	6	0	73	355.438	4	↓ MOL2 SDF SMILES Flexibase

13683874

Analogs

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Popular Name: 2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]-N-[3-(trifluoromethoxy)phenyl]acetamide 2-[(9-oxo-2,3-dihydro-1H-pyrrolo…

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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	8.07	-27.24	1	7	0	82	419.359	6	↓ MOL2 SDF SMILES Flexibase

13684041

Analogs

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Popular Name: 2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetam 2-[(9-oxo-2,3-dihydro-1H-pyrrolo…

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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)	0.63	7.32	-30.39	1	8	0	94	384.436	7	↓ MOL2 SDF SMILES Flexibase

13684519

Analogs

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Popular Name: 7-[2-[(2R)-2-methyl-1-piperidyl]-2-oxo-ethoxy]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one 7-[2-[(2R)-2-methyl-1-piperidyl]…

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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)	2.09	9.13	-22.47	0	6	0	64	341.411	3	↓ MOL2 SDF SMILES Flexibase

13684523

Analogs

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Popular Name: 7-[2-[(2S)-2-methyl-1-piperidyl]-2-oxo-ethoxy]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one 7-[2-[(2S)-2-methyl-1-piperidyl]…

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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)	2.09	9.13	-22.48	0	6	0	64	341.411	3	↓ MOL2 SDF SMILES Flexibase

13684697

Analogs

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Popular Name: 7-[(2-fluorophenyl)methoxy]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one 7-[(2-fluorophenyl)methoxy]-2,3-…

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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)	3.21	9.22	-13.29	0	4	0	44	310.328	3	↓ MOL2 SDF SMILES Flexibase

13684905

Analogs

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Popular Name: N-(3-fluorophenyl)-2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]acetamide N-(3-fluorophenyl)-2-[(9-oxo-2,3…

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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)	2.44	8.34	-27.96	1	6	0	73	353.353	4	↓ MOL2 SDF SMILES Flexibase

13684930

Analogs

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Popular Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]ac N-[2-chloro-5-(trifluoromethyl)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)	3.81	9.92	-23.81	1	6	0	73	437.805	5	↓ MOL2 SDF SMILES Flexibase

13685004

Analogs

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Popular Name: N-(3,4-dichlorophenyl)-2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)oxy]acetamide N-(3,4-dichlorophenyl)-2-[(9-oxo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.59	9.25	-26.91	1	6	0	73	404.253	4	↓ MOL2 SDF SMILES Flexibase

14231091

Analogs

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Popular Name: N-[5-(dimethylsulfamoyl)-2-methoxy-phenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxam N-[5-(dimethylsulfamoyl)-2-metho…

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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)	1.63	5.21	-23.75	1	9	0	111	442.497	5	↓ MOL2 SDF SMILES Flexibase

14238031

Analogs

6981957

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Popular Name: N'-(3,3-dimethylbutanoyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide N'-(3,3-dimethylbutanoyl)-9-oxo-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.69	6.24	-15.25	2	7	0	93	342.399	4	↓ MOL2 SDF SMILES Flexibase

14244768

Analogs

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Popular Name: N'-(3-chlorophenyl)sulfonyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide N'-(3-chlorophenyl)sulfonyl-9-ox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.96	4.88	-22.29	2	8	0	110	418.862	4	↓ MOL2 SDF SMILES Flexibase

14253688

Analogs

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Popular Name: N-methyl-4-[[(9-oxo2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]sulfamoyl]benzamide N-methyl-4-[[(9-oxo2,3-dihydro-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)	0.50	2.64	-27.83	3	10	0	139	441.469	5	↓ MOL2 SDF SMILES Flexibase

14254099

Analogs

3531563
3531565

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Popular Name: 2-(4-cyanophenoxy)ethyl 2-(4-cyanophenoxy)ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.96	10.52	-17.53	0	7	0	94	375.384	6	↓ MOL2 SDF SMILES Flexibase

65495931

Analogs

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Popular Name: (2S)-2-methoxy-N-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)butanamide (2S)-2-methoxy-N-(9-oxo-2,3-dihy…

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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)	1.47	6.18	-16.73	1	6	0	73	301.346	4	↓ MOL2 SDF SMILES Flexibase

65495938

Analogs

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Popular Name: (2R)-2-methoxy-N-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)butanamide (2R)-2-methoxy-N-(9-oxo-2,3-dihy…

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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)	1.47	6.15	-16.54	1	6	0	73	301.346	4	↓ MOL2 SDF SMILES Flexibase

65534622

Analogs

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Popular Name: 7-[2-(2-bromo-4-chloro-phenoxy)ethylamino]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one 7-[2-(2-bromo-4-chloro-phenoxy)e…

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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)	4.40	9.17	-16.49	1	5	0	56	434.721	5	↓ MOL2 SDF SMILES Flexibase

65551246

Analogs

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Popular Name: 5-chloro-2-methoxy-N-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)benzamide 5-chloro-2-methoxy-N-(9-oxo-2,3-…

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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)	3.55	8.77	-16.43	1	6	0	73	369.808	3	↓ MOL2 SDF SMILES Flexibase

65568295

Analogs

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Popular Name: 7-[bis[(2,5-dimethylphenyl)methyl]amino]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one 7-[bis[(2,5-dimethylphenyl)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)	5.99	16.75	-12.36	0	4	0	38	437.587	5	↓ MOL2 SDF SMILES Flexibase

70004885

Analogs

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Popular Name: (E)-N-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)-3-(2-thienyl)prop-2-enamide (E)-N-(9-oxo-2,3-dihydro-1H-pyrr…

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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)	2.69	8.12	-14.51	1	5	0	64	337.404	3	↓ MOL2 SDF SMILES Flexibase

70008869

Analogs

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Popular Name: (E)-3-(5-methyl-2-furyl)-N-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)prop-2-enamide (E)-3-(5-methyl-2-furyl)-N-(9-ox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.27	8.03	-15.44	1	6	0	77	335.363	3	↓ MOL2 SDF SMILES Flexibase

41879355

Analogs

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Popular Name: 2-methylsulfanyl-N-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)acetamide 2-methylsulfanyl-N-(9-oxo-2,3-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)	1.15	5.93	-16.66	1	5	0	64	289.36	3	↓ MOL2 SDF SMILES Flexibase

41879382

Analogs

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Popular Name: 5-ethyl-N-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-7-yl)thiophene-2-carboxamide 5-ethyl-N-(9-oxo-2,3-dihydro-1H-…

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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)	3.03	8.38	-14.03	1	5	0	64	339.42	3	↓ MOL2 SDF SMILES Flexibase

41879421

Analogs

41879424

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Popular Name: tert-butyl tert-butyl

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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)	2.46	8.69	-16.1	1	8	0	94	412.49	4	↓ MOL2 SDF SMILES Flexibase

41879424

Analogs

41879421

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Popular Name: tert-butyl tert-butyl

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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)	2.46	8.7	-16.06	1	8	0	94	412.49	4	↓ MOL2 SDF SMILES Flexibase

49573686

Analogs

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Popular Name: (3Z)-3-(aminomethylene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (3Z)-3-(aminomethylene)-1,2-dihy…

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.88	4.45	-11.52	1	4	59	213.24	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	4.46	-12.11	1	4	59	213.24	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.88	4.4	-28.06	2	4	60	214.248	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7115
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 = 7115 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7115&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "7115"        

    });
</script>

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