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MMsINC code: MMs01688994

Type: Tautomer
Formula: C₂₁H₁₈ClN₃

SMILES:

Clc1ccccc1C(CNc1ncccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H18ClN3/c22-19-9-3-1-7-15(19)17(14-25-21-11-5-6-12-23-21)18-13-24-20-10-4-2-8-16(18)20/h1-13,17,24H,14H2,(H,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5168 kcal/mol

Physical Properties
Molecular Weight: 347.849 g/mol	logS: -4.73048	SlogP: 5.4603	Reactive groups: 0

Topological Properties
Globularity: 0.182174	Sterimol/B1: 2.92623	Sterimol/B2: 3.17924	Sterimol/B3: 5.93562
Sterimol/B4: 8.57213	Sterimol/L: 15.8728

Surface and Volume Properties
Accessible surface: 600.167	Positive charged surface: 321.02	Negative charged surface: 274.431	Volume: 335.625
Hydrophobic surface: 525.162	Hydrophilic surface: 75.005

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

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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Parent related molecule:

MMs01688993
ENAMINE-ZINC06640446