MMsINC Database Search


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

MMsINC code: MMs03003471

Type: Neutral
Formula: C₉H₉F₃N₂O

SMILES:

FC(F)(F)C(=O)Nc1nc(cc(c1)C)C

InChI:

InChI=1/C9H9F3N2O/c1-5-3-6(2)13-7(4-5)14-8(15)9(10,11)12/h3-4H,1-2H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0095 kcal/mol

Physical Properties
Molecular Weight: 218.178 g/mol	logS: -2.51039	SlogP: 2.61914	Reactive groups: 0

Topological Properties
Globularity: 0.0333825	Sterimol/B1: 2.38855	Sterimol/B2: 2.61984	Sterimol/B3: 2.65162
Sterimol/B4: 6.76888	Sterimol/L: 11.8797

Surface and Volume Properties
Accessible surface: 404.083	Positive charged surface: 191.389	Negative charged surface: 212.694	Volume: 179
Hydrophobic surface: 232.588	Hydrophilic surface: 171.495

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.