MMsINC Database Search


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MMsINC code: MMs00598567

Type: Neutral
Formula: C₁₃H₁₂ClN₃O

SMILES:

Clc1ccc(NC(=O)Nc2ncc(cc2)C)cc1

InChI:

InChI=1/C13H12ClN3O/c1-9-2-7-12(15-8-9)17-13(18)16-11-5-3-10(14)4-6-11/h2-8H,1H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8652 kcal/mol

Physical Properties
Molecular Weight: 261.712 g/mol	logS: -3.19993	SlogP: 3.68742	Reactive groups: 0

Topological Properties
Globularity: 0.0183809	Sterimol/B1: 2.39922	Sterimol/B2: 2.89067	Sterimol/B3: 3.02587
Sterimol/B4: 5.22831	Sterimol/L: 16.5052

Surface and Volume Properties
Accessible surface: 493.253	Positive charged surface: 275.495	Negative charged surface: 217.758	Volume: 239.375
Hydrophobic surface: 414.39	Hydrophilic surface: 78.863

Pharmacophoric Properties
Hydrogen bond donors: 2	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.