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MMsINC code: MMs00991210

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂

SMILES:

Clc1ccccc1CNC(=O)Cn1nc(cc1-c1occc1)C

InChI:

InChI=1/C17H16ClN3O2/c1-12-9-15(16-7-4-8-23-16)21(20-12)11-17(22)19-10-13-5-2-3-6-14(13)18/h2-9H,10-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7318 kcal/mol

Physical Properties
Molecular Weight: 329.787 g/mol	logS: -4.66571	SlogP: 3.95412	Reactive groups: 0

Topological Properties
Globularity: 0.0417915	Sterimol/B1: 2.40609	Sterimol/B2: 2.92744	Sterimol/B3: 3.54019
Sterimol/B4: 9.14282	Sterimol/L: 16.1244

Surface and Volume Properties
Accessible surface: 588.176	Positive charged surface: 309.064	Negative charged surface: 279.112	Volume: 305.875
Hydrophobic surface: 532.169	Hydrophilic surface: 56.007

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

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Ions/Tautomers related molecules: no related molecules available.