MMsINC Database Search


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MMsINC code: MMs00156900

Type: Neutral
Formula: C₂₂H₁₅ClN₄O

SMILES:

Clc1cc2c(nc(nc2-c2ccccc2)N2CC(=O)Nc3c2cccc3)cc1

InChI:

InChI=1/C22H15ClN4O/c23-15-10-11-17-16(12-15)21(14-6-2-1-3-7-14)26-22(25-17)27-13-20(28)24-18-8-4-5-9-19(18)27/h1-12H,13H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.283 kcal/mol

Physical Properties
Molecular Weight: 386.842 g/mol	logS: -7.96783	SlogP: 5.0404	Reactive groups: 0

Topological Properties
Globularity: 0.0334372	Sterimol/B1: 2.8802	Sterimol/B2: 2.97984	Sterimol/B3: 3.70224
Sterimol/B4: 8.73792	Sterimol/L: 15.8562

Surface and Volume Properties
Accessible surface: 616.177	Positive charged surface: 306.925	Negative charged surface: 301.128	Volume: 348.625
Hydrophobic surface: 506.173	Hydrophilic surface: 110.004

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.