ZINC 12

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)	3.38	11.42	-44.33	2	5	1	49	344.442	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	9.2	-8.13	1	5	0	48	343.434	3	↓ MOL2 SDF SMILES Flexibase

20358235

Analogs

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Popular Name: 2-[4-(9-methyl-5H-pyrimido[5,6-b]indol-4-yl)piperazin-1-yl]ethanol 2-[4-(9-methyl-5H-pyrimido[5,6-b…

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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)	1.75	2.91	-11.87	2	6	0	68	311.389	3	↓ MOL2 SDF SMILES Flexibase

20358442

Analogs

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Popular Name: 2-[4-(7-methyl-5H-pyrimido[5,6-b]indol-4-yl)piperazin-1-yl]ethanol 2-[4-(7-methyl-5H-pyrimido[5,6-b…

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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	2.91	-11.84	2	6	0	68	311.389	3	↓ MOL2 SDF SMILES Flexibase

20358877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(7,8-dimethoxy-5H-pyrimido[5,6-b]indol-4-yl)piperazin-1-yl]ethanol 2-[4-(7,8-dimethoxy-5H-pyrimido[…

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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)	0.97	1.48	-14.13	2	8	0	87	357.414	5	↓ MOL2 SDF SMILES Flexibase

13281568

Analogs

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Popular Name: 5-(methoxymethyl)-2,4-bis(4-pyridyl)pyrimido[5,4-b]indole 5-(methoxymethyl)-2,4-bis(4-pyri…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.11	7.97	-11.78	0	6	0	66	367.412	4	↓ MOL2 SDF SMILES Flexibase

538764

Analogs

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Popular Name: (2-chlorobenzyl)-(5H-pyrimido[5,4-b]indol-4-yl)amine (2-chlorobenzyl)-(5H-pyrimido[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)	3.87	-2.67	-9.34	2	4	0	53	308.772	3	↓ MOL2 SDF SMILES Flexibase

538795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-methyl-amine (8-methoxy-5H-pyrimido[5,4-b]ind…

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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)	1.87	3.91	-11.65	2	5	0	63	228.255	2	↓ MOL2 SDF SMILES Flexibase

538840

Analogs

538841

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Popular Name: (8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-[[(2R)-tetrahydrofuran-2-yl]methyl]amine (8-fluoro-5H-pyrimido[5,4-b]indo…

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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)	1.38	-3.31	-9.58	2	5	0	62	286.31	3	↓ MOL2 SDF SMILES Flexibase

538841

Analogs

538840

Draw Identity 99% 90% 80% 70%

Popular Name: (8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-[[(2S)-tetrahydrofuran-2-yl]methyl]amine (8-fluoro-5H-pyrimido[5,4-b]indo…

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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)	1.38	-3.36	-9.75	2	5	0	62	286.31	3	↓ MOL2 SDF SMILES Flexibase

538861

Analogs

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Popular Name: (8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-isoamyl-amine (8-fluoro-5H-pyrimido[5,4-b]indo…

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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)	2.66	-1.39	-9.07	2	4	0	53	272.327	4	↓ MOL2 SDF SMILES Flexibase

538896

Analogs

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Popular Name: (8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-phenethyl-amine (8-fluoro-5H-pyrimido[5,4-b]indo…

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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)	2.81	-1.62	-10.82	2	4	0	53	306.344	4	↓ MOL2 SDF SMILES Flexibase

538902

Analogs

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Popular Name: (8-chloro-5H-pyrimido[5,4-b]indol-4-yl)-(4-fluorobenzyl)amine (8-chloro-5H-pyrimido[5,4-b]indo…

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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	-1.9	-9.17	2	4	0	53	326.762	3	↓ MOL2 SDF SMILES Flexibase

539022

Analogs

5184989

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Popular Name: N-[(1-ethylpyrrolidin-2-yl)methyl]-methoxy-BLAHamine N-[(1-ethylpyrrolidin-2-yl)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)	2.67	-2.91	-45.18	3	6	1	67	326.424	5	↓ MOL2 SDF SMILES Flexibase

539058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7,8-dimethoxy-4-pyrrolidino-5H-pyrimido[5,4-b]indole 7,8-dimethoxy-4-pyrrolidino-5H-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)	2.11	-2.8	-9.78	1	6	0	63	298.346	3	↓ MOL2 SDF SMILES Flexibase

539096

Analogs

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Popular Name: 2,2-dimethoxyethyl-(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)amine 2,2-dimethoxyethyl-(8-methyl-5H-…

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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)	2.21	-3.13	-9.76	2	6	0	72	286.335	5	↓ MOL2 SDF SMILES Flexibase

539252

Analogs

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Popular Name: 1-(9-methoxy-5H-pyrimido[5,4-b]indol-4-yl)isonipecotamide 1-(9-methoxy-5H-pyrimido[5,4-b]i…

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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)	1.60	3.93	-18.94	3	7	0	97	325.372	3	↓ MOL2 SDF SMILES Flexibase

539592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-methyl-4-piperidino-5H-pyrimido[5,4-b]indole 9-methyl-4-piperidino-5H-pyrimid…

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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	-2.44	-7.72	1	4	0	44	266.348	1	↓ MOL2 SDF SMILES Flexibase

539721

Analogs

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Popular Name: benzyl-(8-chloro-5H-pyrimido[5,4-b]indol-4-yl)amine benzyl-(8-chloro-5H-pyrimido[5,4…

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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)	3.89	-2.64	-8.34	2	4	0	53	308.772	3	↓ MOL2 SDF SMILES Flexibase

539726

Analogs

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Popular Name: (8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-phenethyl-amine (8-methoxy-5H-pyrimido[5,4-b]ind…

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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)	3.68	-2.35	-12.38	2	5	0	62	318.38	5	↓ MOL2 SDF SMILES Flexibase

539818

Analogs

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Popular Name: 8-ethoxy-4-pyrrolidino-5H-pyrimido[5,4-b]indole 8-ethoxy-4-pyrrolidino-5H-pyrimi…

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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)	2.90	-3.12	-9.81	1	5	0	54	282.347	3	↓ MOL2 SDF SMILES Flexibase

539956

Analogs

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Popular Name: methoxy-N-[2-(1-piperidyl)ethyl]BLAHamine methoxy-N-[2-(1-piperidyl)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)	2.81	7.9	-47.41	3	6	1	67	326.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	5.68	-11.02	2	6	0	66	325.416	5	↓ MOL2 SDF SMILES Flexibase

540074

Analogs

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Popular Name: 1-(7-methyl-5H-pyrimido[5,4-b]indol-4-yl)isonipecotamide 1-(7-methyl-5H-pyrimido[5,4-b]in…

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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)	2.02	-5.34	-14.04	3	6	0	87	309.373	2	↓ MOL2 SDF SMILES Flexibase

540077

Analogs

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Popular Name: 2-furfuryl-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amine 2-furfuryl-(8-methoxy-5H-pyrimid…

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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)	2.53	5.87	-11.5	2	6	0	76	294.314	4	↓ MOL2 SDF SMILES Flexibase

540078

Analogs

2153370
2411138

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Popular Name: 4-(3,4-dihydro-1H-isoquinolin-2-yl)-9-methoxy-5H-pyrimido[5,4-b]indole 4-(3,4-dihydro-1H-isoquinolin-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)	3.49	9.43	-11.65	1	5	0	54	330.391	2	↓ MOL2 SDF SMILES Flexibase

540245

Analogs

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Popular Name: 4-(7-methoxy-5H-pyrimido[5,4-b]indol-4-yl)morpholine 4-(7-methoxy-5H-pyrimido[5,4-b]i…

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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	-4.01	-8.55	1	6	0	63	284.319	2	↓ MOL2 SDF SMILES Flexibase

540306

Analogs

540307
13147215
534574

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Popular Name: 4-[(3R,5R)-3,5-dimethylpiperidino]-9-methoxy-5H-pyrimido[5,4-b]indole 4-[(3R,5R)-3,5-dimethylpiperidin…

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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)	3.72	8.63	-10.2	1	5	0	54	310.401	2	↓ MOL2 SDF SMILES Flexibase

540307

Analogs

13147215
534574

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Popular Name: 4-[(3S,5S)-3,5-dimethylpiperidino]-9-methoxy-5H-pyrimido[5,4-b]indole 4-[(3S,5S)-3,5-dimethylpiperidin…

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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)	3.72	8.63	-10.14	1	5	0	54	310.401	2	↓ MOL2 SDF SMILES Flexibase

540391

Analogs

540392

Draw Identity 99% 90% 80% 70%

Popular Name: (8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-[[(2R)-tetrahydrofuran-2-yl]methyl]amine (8-methoxy-5H-pyrimido[5,4-b]ind…

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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)	2.25	-4.05	-11.35	2	6	0	72	298.346	4	↓ MOL2 SDF SMILES Flexibase

540392

Analogs

540391

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Popular Name: (8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-[[(2S)-tetrahydrofuran-2-yl]methyl]amine (8-methoxy-5H-pyrimido[5,4-b]ind…

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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)	2.25	-4.09	-11.43	2	6	0	72	298.346	4	↓ MOL2 SDF SMILES Flexibase

540575

Analogs

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Popular Name: isobutyl(5H-pyrimido[5,4-b]indol-4-yl)amine isobutyl(5H-pyrimido[5,4-b]indol…

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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	-2.1	-8.62	2	4	0	54	240.31	3	↓ MOL2 SDF SMILES Flexibase

540756

Analogs

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Popular Name: 2,2-dimethoxyethyl-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amine 2,2-dimethoxyethyl-(8-ethoxy-5H-…

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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	-3.43	-11.41	2	7	0	81	316.361	7	↓ MOL2 SDF SMILES Flexibase

540820

Analogs

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Popular Name: (8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-isobutyl-amine (8-ethoxy-5H-pyrimido[5,4-b]indo…

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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)	3.37	7.13	-10.48	2	5	0	63	284.363	5	↓ MOL2 SDF SMILES Flexibase

540859

Analogs

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Popular Name: benzyl-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)amine benzyl-(8-ethoxy-5H-pyrimido[5,4…

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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)	3.65	-2.47	-10.56	2	5	0	62	318.38	5	↓ MOL2 SDF SMILES Flexibase

540930

Analogs

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Popular Name: 4-(7-methyl-5H-pyrimido[5,4-b]indol-4-yl)piperazine-1-carboxylic-acid-ethyl-ester 4-(7-methyl-5H-pyrimido[5,4-b]in…

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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	-2.72	-11.84	1	7	0	74	339.399	3	↓ MOL2 SDF SMILES Flexibase

540980

Analogs

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Popular Name: 2-(4-fluorophenyl)ethyl-(8-methyl-5H-pyrimido[5,4-b]indol-4-yl)amine 2-(4-fluorophenyl)ethyl-(8-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)	4.23	-1.3	-11.62	2	4	0	53	320.371	4	↓ MOL2 SDF SMILES Flexibase

541301

Analogs

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Popular Name: (8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-[(1R)-1-methylpropyl]amine (8-methoxy-5H-pyrimido[5,4-b]ind…

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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)	3.08	-1.81	-10.77	2	5	0	62	270.336	4	↓ MOL2 SDF SMILES Flexibase

541498

Analogs

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Popular Name: 1-(7-methyl-5H-pyrimido[5,4-b]indol-4-yl)isonipecot-ethyl-ester 1-(7-methyl-5H-pyrimido[5,4-b]in…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.52	-1.39	-10.46	1	6	0	71	338.411	4	↓ MOL2 SDF SMILES Flexibase

541563

Analogs

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Popular Name: 7-methoxy-4-piperidino-5H-pyrimido[5,4-b]indole 7-methoxy-4-piperidino-5H-pyrimi…

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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	-2.86	-7.49	1	5	0	54	282.347	2	↓ MOL2 SDF SMILES Flexibase

541707

Analogs

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Popular Name: 2,2-dimethoxyethyl-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)amine 2,2-dimethoxyethyl-(8-fluoro-5H-…

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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	-2.71	-9.77	2	6	0	72	290.298	5	↓ MOL2 SDF SMILES Flexibase

541795

Analogs

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Popular Name: 8-chloro-4-ethoxy-5H-pyrimido[5,4-b]indole 8-chloro-4-ethoxy-5H-pyrimido[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	-2.43	-6.79	1	4	0	50	247.685	2	↓ MOL2 SDF SMILES Flexibase

541836

Analogs

543369
543371
17748253
536688
536689

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Popular Name: 4-(3,3-dimethylpiperidino)-8-ethoxy-5H-pyrimido[5,4-b]indole 4-(3,3-dimethylpiperidino)-8-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)	4.05	-1.62	-9.42	1	5	0	54	324.428	3	↓ MOL2 SDF SMILES Flexibase

541898

Analogs

541899
17723167

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Popular Name: (2R,6R)-2,6-dimethyl-4-(7-methyl-5H-pyrimido[5,4-b]indol-4-yl)morpholine (2R,6R)-2,6-dimethyl-4-(7-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)	3.08	-2.83	-8.15	1	5	0	54	296.374	1	↓ MOL2 SDF SMILES Flexibase

541899

Analogs

17723167
541898

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Popular Name: (2S,6S)-2,6-dimethyl-4-(7-methyl-5H-pyrimido[5,4-b]indol-4-yl)morpholine (2S,6S)-2,6-dimethyl-4-(7-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)	3.08	-2.83	-8.15	1	5	0	54	296.374	1	↓ MOL2 SDF SMILES Flexibase

541965

Analogs

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Popular Name: isoamyl(5H-pyrimido[5,4-b]indol-4-yl)amine isoamyl(5H-pyrimido[5,4-b]indol-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.49	-2.13	-8.64	2	4	0	53	254.337	4	↓ MOL2 SDF SMILES Flexibase

542061

Analogs

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Popular Name: 1,3-dioxolan-2-ylmethyl-methyl-(7-methyl-5H-pyrimido[5,4-b]indol-4-yl)amine 1,3-dioxolan-2-ylmethyl-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)	2.31	-3.36	-9.48	1	6	0	63	298.346	3	↓ MOL2 SDF SMILES Flexibase

542088

Analogs

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Popular Name: (4-fluorobenzyl)-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)amine (4-fluorobenzyl)-(8-methoxy-5H-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)	3.44	-1.75	-11.45	2	5	0	62	322.343	4	↓ MOL2 SDF SMILES Flexibase

542229

Analogs

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Popular Name: homoveratryl(5H-pyrimido[5,4-b]indol-4-yl)amine homoveratryl(5H-pyrimido[5,4-b]i…

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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	-2.01	-14.61	2	6	0	72	348.406	6	↓ MOL2 SDF SMILES Flexibase

542285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-ethoxy-4-piperidino-5H-pyrimido[5,4-b]indole 8-ethoxy-4-piperidino-5H-pyrimid…

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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)	3.40	-2.86	-9.59	1	5	0	54	296.374	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results

<div id="zinc-link"></div>
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