MMsINC Database Search


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MMsINC code: MMs02674520

Type: Neutral
Formula: C₁₃H₉Cl₃N₂O

SMILES:

Clc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C13H9Cl3N2O/c14-8-1-4-10(5-2-8)17-13(19)18-12-7-9(15)3-6-11(12)16/h1-7H,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5524 kcal/mol

Physical Properties
Molecular Weight: 315.587 g/mol	logS: -5.45492	SlogP: 5.2908	Reactive groups: 0

Topological Properties
Globularity: 0.0395427	Sterimol/B1: 2.31237	Sterimol/B2: 4.1055	Sterimol/B3: 4.56587
Sterimol/B4: 5.31229	Sterimol/L: 15.529

Surface and Volume Properties
Accessible surface: 509.357	Positive charged surface: 185.372	Negative charged surface: 323.984	Volume: 257.125
Hydrophobic surface: 459.256	Hydrophilic surface: 50.101

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.