MMsINC Database Search


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MMsINC code: MMs00044043

Type: Neutral
Formula: C₁₂H₁₃ClN₂O

SMILES:

ClCC(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H13ClN2O/c13-7-12(16)14-6-5-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,15H,5-7H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6931 kcal/mol

Physical Properties
Molecular Weight: 236.702 g/mol	logS: -2.64766	SlogP: 2.06537	Reactive groups: 1

Topological Properties
Globularity: 0.0565592	Sterimol/B1: 2.55239	Sterimol/B2: 2.98353	Sterimol/B3: 3.73394
Sterimol/B4: 6.67264	Sterimol/L: 14.8891

Surface and Volume Properties
Accessible surface: 464.291	Positive charged surface: 257.526	Negative charged surface: 202.045	Volume: 223.875
Hydrophobic surface: 295.366	Hydrophilic surface: 168.925

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.