MMsINC Database Search


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MMsINC code: MMs01130374

Type: Neutral
Formula: C₂₂H₁₇ClN₄O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NCc2ccncc2)-c2ccccc2)cc1

InChI:

InChI=1/C22H17ClN4O/c23-18-6-8-19(9-7-18)27-21(14-20(26-27)17-4-2-1-3-5-17)22(28)25-15-16-10-12-24-13-11-16/h1-14H,15H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1137 kcal/mol

Physical Properties
Molecular Weight: 388.858 g/mol	logS: -5.47707	SlogP: 4.7841	Reactive groups: 0

Topological Properties
Globularity: 0.0611621	Sterimol/B1: 2.54818	Sterimol/B2: 3.40716	Sterimol/B3: 3.89509
Sterimol/B4: 13.5309	Sterimol/L: 15.8052

Surface and Volume Properties
Accessible surface: 666.18	Positive charged surface: 365.977	Negative charged surface: 300.204	Volume: 362.75
Hydrophobic surface: 596.405	Hydrophilic surface: 69.775

Pharmacophoric Properties
Hydrogen bond donors: 1	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.