MMsINC Database Search


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

MMsINC code: MMs03038136

Type: Neutral
Formula: C₁₅H₉F₃N₂O

SMILES:

FC(F)(F)c1c2[nH]c(-c3ncccc3)c(c2ccc1)C=O

InChI:

InChI=1/C15H9F3N2O/c16-15(17,18)11-5-3-4-9-10(8-21)14(20-13(9)11)12-6-1-2-7-19-12/h1-8,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.838 kcal/mol

Physical Properties
Molecular Weight: 290.244 g/mol	logS: -3.84328	SlogP: 4.3727	Reactive groups: 1

Topological Properties
Globularity: 0.0179838	Sterimol/B1: 2.12339	Sterimol/B2: 2.95753	Sterimol/B3: 3.22966
Sterimol/B4: 6.52235	Sterimol/L: 13.7847

Surface and Volume Properties
Accessible surface: 464.347	Positive charged surface: 214.953	Negative charged surface: 243.525	Volume: 239.875
Hydrophobic surface: 298.571	Hydrophilic surface: 165.776

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.