MMsINC Database Search


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MMsINC code: MMs02878741

Type: Neutral
Formula: C₁₅H₁₂ClF₃N₂O

SMILES:

Clc1cccc(NC(=O)Nc2ccccc2C(F)(F)F)c1C

InChI:

InChI=1/C15H12ClF3N2O/c1-9-11(16)6-4-8-12(9)20-14(22)21-13-7-3-2-5-10(13)15(17,18)19/h2-8H,1H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6125 kcal/mol

Physical Properties
Molecular Weight: 328.721 g/mol	logS: -5.20336	SlogP: 5.62272	Reactive groups: 0

Topological Properties
Globularity: 0.0589432	Sterimol/B1: 2.24988	Sterimol/B2: 2.46604	Sterimol/B3: 4.37873
Sterimol/B4: 6.29478	Sterimol/L: 15.3999

Surface and Volume Properties
Accessible surface: 515.147	Positive charged surface: 212.882	Negative charged surface: 302.265	Volume: 269.875
Hydrophobic surface: 387.172	Hydrophilic surface: 127.975

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.