MMsINC Database Search


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MMsINC code: MMs03651567

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₂O

SMILES:

Clc1cc(ccc1NC(=O)c1ccc(Cl)nc1)C

InChI:

InChI=1/C13H10Cl2N2O/c1-8-2-4-11(10(14)6-8)17-13(18)9-3-5-12(15)16-7-9/h2-7H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0157 kcal/mol

Physical Properties
Molecular Weight: 281.142 g/mol	logS: -4.35049	SlogP: 3.94912	Reactive groups: 0

Topological Properties
Globularity: 0.011568	Sterimol/B1: 2.48687	Sterimol/B2: 2.63327	Sterimol/B3: 3.23917
Sterimol/B4: 5.44478	Sterimol/L: 16.2805

Surface and Volume Properties
Accessible surface: 485.954	Positive charged surface: 212.693	Negative charged surface: 273.261	Volume: 242.5
Hydrophobic surface: 429.937	Hydrophilic surface: 56.017

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.