MMsINC Database Search


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MMsINC code: MMs02362838

Type: Neutral
Formula: C₁₅H₁₂ClF₃N₂O

SMILES:

Clc1ccc(cc1NC(=O)Nc1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C15H12ClF3N2O/c1-9-5-6-12(16)13(7-9)21-14(22)20-11-4-2-3-10(8-11)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)=74.5897 kcal/mol

Physical Properties
Molecular Weight: 328.721 g/mol	logS: -5.51681	SlogP: 5.62272	Reactive groups: 0

Topological Properties
Globularity: 0.0653269	Sterimol/B1: 2.29498	Sterimol/B2: 2.50648	Sterimol/B3: 4.98238
Sterimol/B4: 7.4822	Sterimol/L: 14.3765

Surface and Volume Properties
Accessible surface: 533.095	Positive charged surface: 228.952	Negative charged surface: 304.143	Volume: 269.125
Hydrophobic surface: 379.039	Hydrophilic surface: 154.056

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.