MMsINC Database Search


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MMsINC code: MMs02674771

Type: Neutral
Formula: C₁₃H₉Cl₃N₂O

SMILES:

Clc1ccccc1NC(=O)Nc1cc(Cl)cc(Cl)c1

InChI:

InChI=1/C13H9Cl3N2O/c14-8-5-9(15)7-10(6-8)17-13(19)18-12-4-2-1-3-11(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)=50.5004 kcal/mol

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

Topological Properties
Globularity: 0.0436224	Sterimol/B1: 2.5952	Sterimol/B2: 3.4567	Sterimol/B3: 4.44893
Sterimol/B4: 6.03676	Sterimol/L: 15.2893

Surface and Volume Properties
Accessible surface: 508.98	Positive charged surface: 186.968	Negative charged surface: 322.012	Volume: 255.5
Hydrophobic surface: 457.581	Hydrophilic surface: 51.399

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.