MMsINC Database Search


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MMsINC code: MMs00610992

Type: Neutral
Formula: C₁₅H₁₂F₃NO₂

SMILES:

FC(F)(F)c1cc(nc(C)c1C(OC)=O)-c1ccccc1

InChI:

InChI=1/C15H12F3NO2/c1-9-13(14(20)21-2)11(15(16,17)18)8-12(19-9)10-6-4-3-5-7-10/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9477 kcal/mol

Physical Properties
Molecular Weight: 295.26 g/mol	logS: -4.27359	SlogP: 4.17392	Reactive groups: 0

Topological Properties
Globularity: 0.0265729	Sterimol/B1: 2.22502	Sterimol/B2: 2.90755	Sterimol/B3: 3.35057
Sterimol/B4: 7.60266	Sterimol/L: 15.1544

Surface and Volume Properties
Accessible surface: 488.847	Positive charged surface: 247.385	Negative charged surface: 236.425	Volume: 252.375
Hydrophobic surface: 365.166	Hydrophilic surface: 123.681

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.