MMsINC Database Search


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MMsINC code: MMs02738512

Type: Neutral
Formula: C₂₀H₁₇ClN₄

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1NCc1ccncc1)cccc2

InChI:

InChI=1/C20H17ClN4/c21-17-7-5-16(6-8-17)14-25-19-4-2-1-3-18(19)24-20(25)23-13-15-9-11-22-12-10-15/h1-12H,13-14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5595 kcal/mol

Physical Properties
Molecular Weight: 348.837 g/mol	logS: -5.10874	SlogP: 5.2779	Reactive groups: 0

Topological Properties
Globularity: 0.101324	Sterimol/B1: 2.47185	Sterimol/B2: 2.92517	Sterimol/B3: 4.5558
Sterimol/B4: 10.6155	Sterimol/L: 15.05

Surface and Volume Properties
Accessible surface: 602.09	Positive charged surface: 347.166	Negative charged surface: 254.924	Volume: 333.625
Hydrophobic surface: 538.253	Hydrophilic surface: 63.837

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.