MMsINC Database Search


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MMsINC code: MMs02878742

Type: Neutral
Formula: C₁₅H₁₂ClF₃N₂O

SMILES:

Clc1cc(NC(=O)Nc2ccccc2C(F)(F)F)ccc1C

InChI:

InChI=1/C15H12ClF3N2O/c1-9-6-7-10(8-12(9)16)20-14(22)21-13-5-3-2-4-11(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)=70.1067 kcal/mol

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

Topological Properties
Globularity: 0.0218781	Sterimol/B1: 2.60153	Sterimol/B2: 3.00207	Sterimol/B3: 4.0942
Sterimol/B4: 4.96043	Sterimol/L: 15.4639

Surface and Volume Properties
Accessible surface: 523.466	Positive charged surface: 219.614	Negative charged surface: 303.852	Volume: 268.75
Hydrophobic surface: 381.492	Hydrophilic surface: 141.974

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.