MMsINC Database Search


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MMsINC code: MMs02215575

Type: Neutral
Formula: C₁₃H₉Cl₃N₂O

SMILES:

Clc1cc(NC(=O)Nc2cc(Cl)ccc2)ccc1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6532 kcal/mol

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

Topological Properties
Globularity: 0.0391984	Sterimol/B1: 2.98334	Sterimol/B2: 3.2181	Sterimol/B3: 4.02424
Sterimol/B4: 5.38308	Sterimol/L: 15.5327

Surface and Volume Properties
Accessible surface: 507.886	Positive charged surface: 194.291	Negative charged surface: 313.595	Volume: 258
Hydrophobic surface: 449.025	Hydrophilic surface: 58.861

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.