MMsINC Database Search


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

MMsINC code: MMs00020596

Type: Neutral
Formula: C₇H₆F₃NO

SMILES:

FC(F)(F)c1ccc(OC)nc1

InChI:

InChI=1/C7H6F3NO/c1-12-6-3-2-5(4-11-6)7(8,9)10/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1452 kcal/mol

Physical Properties
Molecular Weight: 177.125 g/mol	logS: -1.54493	SlogP: 2.4205	Reactive groups: 0

Topological Properties
Globularity: 0.0375507	Sterimol/B1: 2.37467	Sterimol/B2: 2.81541	Sterimol/B3: 3.22931
Sterimol/B4: 4.40887	Sterimol/L: 11.08

Surface and Volume Properties
Accessible surface: 335.158	Positive charged surface: 183.156	Negative charged surface: 152.002	Volume: 138.5
Hydrophobic surface: 205.358	Hydrophilic surface: 129.8

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.