MMsINC Database Search


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MMsINC code: MMs02880905

Type: Neutral
Formula: C₁₅H₁₂ClF₃N₂O

SMILES:

Clc1ccc(cc1NC(=O)NCc1ccccc1)C(F)(F)F

InChI:

InChI=1/C15H12ClF3N2O/c16-12-7-6-11(15(17,18)19)8-13(12)21-14(22)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1271 kcal/mol

Physical Properties
Molecular Weight: 328.721 g/mol	logS: -4.98693	SlogP: 5.2584	Reactive groups: 0

Topological Properties
Globularity: 0.0446773	Sterimol/B1: 3.22329	Sterimol/B2: 3.85246	Sterimol/B3: 4.55912
Sterimol/B4: 5.4268	Sterimol/L: 16.2898

Surface and Volume Properties
Accessible surface: 541.269	Positive charged surface: 226.305	Negative charged surface: 314.965	Volume: 272
Hydrophobic surface: 377.348	Hydrophilic surface: 163.921

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.