MMsINC Database Search


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MMsINC code: MMs00048182

Type: Neutral
Formula: C₁₃H₁₁ClN₂O

SMILES:

Clc1nccc(c1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C13H11ClN2O/c1-9-2-4-11(5-3-9)16-13(17)10-6-7-15-12(14)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)=54.0455 kcal/mol

Physical Properties
Molecular Weight: 246.697 g/mol	logS: -3.6162	SlogP: 3.29572	Reactive groups: 0

Topological Properties
Globularity: 0.0186183	Sterimol/B1: 2.53125	Sterimol/B2: 2.81003	Sterimol/B3: 3.49278
Sterimol/B4: 4.96796	Sterimol/L: 14.5375

Surface and Volume Properties
Accessible surface: 467.519	Positive charged surface: 238.171	Negative charged surface: 229.348	Volume: 226.875
Hydrophobic surface: 405.998	Hydrophilic surface: 61.521

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.