MMsINC Database Search


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MMsINC code: MMs01521642

Type: Neutral
Formula: C₁₅H₁₂Cl₃NO

SMILES:

Clc1cc(Cl)ccc1CNC(=O)Cc1ccccc1Cl

InChI:

InChI=1/C15H12Cl3NO/c16-12-6-5-11(14(18)8-12)9-19-15(20)7-10-3-1-2-4-13(10)17/h1-6,8H,7,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4882 kcal/mol

Physical Properties
Molecular Weight: 328.626 g/mol	logS: -5.56325	SlogP: 4.77207	Reactive groups: 0

Topological Properties
Globularity: 0.0397646	Sterimol/B1: 3.01293	Sterimol/B2: 3.46642	Sterimol/B3: 3.57207
Sterimol/B4: 5.75048	Sterimol/L: 17.4429

Surface and Volume Properties
Accessible surface: 544.355	Positive charged surface: 219.355	Negative charged surface: 325	Volume: 281.875
Hydrophobic surface: 504.979	Hydrophilic surface: 39.376

Pharmacophoric Properties
Hydrogen bond donors: 1	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.