MMsINC Database Search


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

MMsINC code: MMs00477879

Type: Neutral
Formula: C₁₄H₈F₃NO

SMILES:

FC(F)(F)C1=CC(=O)Nc2c1cc1c(c2)cccc1

InChI:

InChI=1/C14H8F3NO/c15-14(16,17)11-7-13(19)18-12-6-9-4-2-1-3-8(9)5-10(11)12/h1-7H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2032 kcal/mol

Physical Properties
Molecular Weight: 263.218 g/mol	logS: -5.18565	SlogP: 4.1575	Reactive groups: 0

Topological Properties
Globularity: 0.0122141	Sterimol/B1: 2.63706	Sterimol/B2: 2.64006	Sterimol/B3: 3.11693
Sterimol/B4: 5.44621	Sterimol/L: 12.3833

Surface and Volume Properties
Accessible surface: 422.613	Positive charged surface: 163.874	Negative charged surface: 247.668	Volume: 217.625
Hydrophobic surface: 255.631	Hydrophilic surface: 166.982

Pharmacophoric Properties
Hydrogen bond donors: 1	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.