MMsINC Database Search


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MMsINC code: MMs01466317

Type: Neutral
Formula: C₁₃H₁₁ClN₂O

SMILES:

Clc1ncc(cc1)C(=O)Nc1ccccc1C

InChI:

InChI=1/C13H11ClN2O/c1-9-4-2-3-5-11(9)16-13(17)10-6-7-12(14)15-8-10/h2-8H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0772 kcal/mol

Physical Properties
Molecular Weight: 246.697 g/mol	logS: -3.30275	SlogP: 3.29572	Reactive groups: 0

Topological Properties
Globularity: 0.0168235	Sterimol/B1: 1.99219	Sterimol/B2: 2.17729	Sterimol/B3: 2.7595
Sterimol/B4: 6.64668	Sterimol/L: 15.1769

Surface and Volume Properties
Accessible surface: 455.235	Positive charged surface: 226.922	Negative charged surface: 228.314	Volume: 226.25
Hydrophobic surface: 401.596	Hydrophilic surface: 53.639

Pharmacophoric Properties
Hydrogen bond donors: 1	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.