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MMsINC code: MMs01205484

Type: Neutral
Formula: C₂₁H₁₇ClN₄O₂

SMILES:

Clc1ccccc1C(=O)NCCNc1nc(nc2c1cccc2)-c1occc1

InChI:

InChI=1/C21H17ClN4O2/c22-16-8-3-1-6-14(16)21(27)24-12-11-23-19-15-7-2-4-9-17(15)25-20(26-19)18-10-5-13-28-18/h1-10,13H,11-12H2,(H,24,27)(H,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7687 kcal/mol

Physical Properties
Molecular Weight: 392.846 g/mol	logS: -7.17001	SlogP: 4.3851	Reactive groups: 0

Topological Properties
Globularity: 0.00331091	Sterimol/B1: 2.37396	Sterimol/B2: 2.37649	Sterimol/B3: 2.56465
Sterimol/B4: 10.7291	Sterimol/L: 18.2503

Surface and Volume Properties
Accessible surface: 667.215	Positive charged surface: 347.588	Negative charged surface: 314.091	Volume: 359.375
Hydrophobic surface: 579.665	Hydrophilic surface: 87.55

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.