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MMsINC code: MMs02498561

Type: Neutral
Formula: C₁₇H₁₇ClN₄O

SMILES:

Clc1c2nc3c(nc2ccc1)c(ccc3)C(=O)NCCN(C)C

InChI:

InChI=1/C17H17ClN4O/c1-22(2)10-9-19-17(23)11-5-3-7-13-15(11)20-14-8-4-6-12(18)16(14)21-13/h3-8H,9-10H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.603 kcal/mol

Physical Properties
Molecular Weight: 328.803 g/mol	logS: -3.27787	SlogP: 2.7278	Reactive groups: 0

Topological Properties
Globularity: 0.0158755	Sterimol/B1: 2.35965	Sterimol/B2: 3.54452	Sterimol/B3: 3.82751
Sterimol/B4: 7.52487	Sterimol/L: 18.1648

Surface and Volume Properties
Accessible surface: 582.038	Positive charged surface: 378.458	Negative charged surface: 203.58	Volume: 308.625
Hydrophobic surface: 499.188	Hydrophilic surface: 82.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02498562
NCID-ZINC05808514