MMsINC Database Search


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MMsINC code: MMs00500401

Type: Neutral
Formula: C₁₃H₉Cl₃N₂O

SMILES:

Clc1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1Cl

InChI:

InChI=1/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(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)=52.3415 kcal/mol

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

Topological Properties
Globularity: 0.0487734	Sterimol/B1: 2.58472	Sterimol/B2: 3.18389	Sterimol/B3: 3.77677
Sterimol/B4: 4.11216	Sterimol/L: 16.6427

Surface and Volume Properties
Accessible surface: 507.918	Positive charged surface: 193.961	Negative charged surface: 313.957	Volume: 253.75
Hydrophobic surface: 448.493	Hydrophilic surface: 59.425

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.