MMsINC Database Search


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MMsINC code: MMs02690084

Type: Neutral
Formula: C₁₃H₁₁ClN₂O

SMILES:

Clc1ccccc1Nc1ccccc1C(=O)N

InChI:

InChI=1/C13H11ClN2O/c14-10-6-2-4-8-12(10)16-11-7-3-1-5-9(11)13(15)17/h1-8,16H,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3499 kcal/mol

Physical Properties
Molecular Weight: 246.697 g/mol	logS: -3.99161	SlogP: 3.1825	Reactive groups: 0

Topological Properties
Globularity: 0.201631	Sterimol/B1: 3.61125	Sterimol/B2: 3.76446	Sterimol/B3: 5.32251
Sterimol/B4: 5.87862	Sterimol/L: 12.1942

Surface and Volume Properties
Accessible surface: 432.848	Positive charged surface: 225.045	Negative charged surface: 207.803	Volume: 224
Hydrophobic surface: 338.851	Hydrophilic surface: 93.997

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.