MMsINC Database Search


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MMsINC code: MMs01133139

Type: Neutral
Formula: C₂₂H₁₇ClN₄O

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCc2ncccc2)-c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0451 kcal/mol

Physical Properties
Molecular Weight: 388.858 g/mol	logS: -5.62999	SlogP: 4.7841	Reactive groups: 0

Topological Properties
Globularity: 0.0535612	Sterimol/B1: 2.44138	Sterimol/B2: 3.74471	Sterimol/B3: 3.75257
Sterimol/B4: 12.4349	Sterimol/L: 16.0962

Surface and Volume Properties
Accessible surface: 667.823	Positive charged surface: 348.807	Negative charged surface: 319.015	Volume: 364.75
Hydrophobic surface: 604.602	Hydrophilic surface: 63.221

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.