MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00627753

Type: Neutral
Formula: C₁₀H₉F₃N₂O₂

SMILES:

FC(F)(F)C(=O)Nc1cc(NC(=O)C)ccc1

InChI:

InChI=1/C10H9F3N2O2/c1-6(16)14-7-3-2-4-8(5-7)15-9(17)10(11,12)13/h2-5H,1H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5257 kcal/mol

Physical Properties
Molecular Weight: 246.188 g/mol	logS: -2.87941	SlogP: 2.5657	Reactive groups: 0

Topological Properties
Globularity: 0.0243825	Sterimol/B1: 2.53378	Sterimol/B2: 2.69302	Sterimol/B3: 2.72511
Sterimol/B4: 5.66273	Sterimol/L: 14.4584

Surface and Volume Properties
Accessible surface: 425.948	Positive charged surface: 193.398	Negative charged surface: 232.55	Volume: 196.875
Hydrophobic surface: 218.367	Hydrophilic surface: 207.581

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.