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MMsINC code: MMs01386672

Type: Tautomer
Formula: C₁₇H₁₆ClN₃

SMILES:

Clc1ccc(cc1)-c1nn(cc1CNC)-c1ccccc1

InChI:

InChI=1/C17H16ClN3/c1-19-11-14-12-21(16-5-3-2-4-6-16)20-17(14)13-7-9-15(18)10-8-13/h2-10,12,19H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9789 kcal/mol

Physical Properties
Molecular Weight: 297.789 g/mol	logS: -4.40876	SlogP: 4.1785	Reactive groups: 0

Topological Properties
Globularity: 0.0286625	Sterimol/B1: 2.35919	Sterimol/B2: 2.4373	Sterimol/B3: 3.1294
Sterimol/B4: 8.98466	Sterimol/L: 16.0827

Surface and Volume Properties
Accessible surface: 543.642	Positive charged surface: 296.744	Negative charged surface: 246.898	Volume: 287.25
Hydrophobic surface: 490.507	Hydrophilic surface: 53.135

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01386671
ENAMINE-ZINC03346492