MMsINC Database Search


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MMsINC code: MMs01445907

Type: Neutral
Formula: C₁₁H₉F₃N₂O₂

SMILES:

FC(F)(F)CNC(=O)COc1ccccc1C#N

InChI:

InChI=1/C11H9F3N2O2/c12-11(13,14)7-16-10(17)6-18-9-4-2-1-3-8(9)5-15/h1-4H,6-7H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5544 kcal/mol

Physical Properties
Molecular Weight: 258.199 g/mol	logS: -3.04175	SlogP: 2.03548	Reactive groups: 0

Topological Properties
Globularity: 0.0162409	Sterimol/B1: 2.63749	Sterimol/B2: 2.63963	Sterimol/B3: 3.40046
Sterimol/B4: 6.3944	Sterimol/L: 15.0077

Surface and Volume Properties
Accessible surface: 465.603	Positive charged surface: 211.816	Negative charged surface: 253.787	Volume: 211.125
Hydrophobic surface: 228.054	Hydrophilic surface: 237.549

Pharmacophoric Properties
Hydrogen bond donors: 1	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.