logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03620182

 MMsINC code: MMs03023991
Type: Neutral
Formula: C15H11F3N2O
SMILES:   FC(F)(F)c1cc(-n2nc(OC)c3c2cccc3)ccc1
InChI:   InChI=1/C15H11F3N2O/c1-21-14-12-7-2-3-8-13(12)20(19-14)11-6-4-5-10(9-11)15(16,17)18/h2-9H,1H3

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=84.4907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.26 g/mol  logS: -4.80366  SlogP: 4.3644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501022  Sterimol/B1: 2.26503  Sterimol/B2: 2.56514  Sterimol/B3: 4.00396
  Sterimol/B4: 9.0268  Sterimol/L: 13.441 
 
 Surface and Volume Properties
  Accessible surface: 493.5  Positive charged surface: 234.584  Negative charged surface: 253.216  Volume: 252
  Hydrophobic surface: 366.778  Hydrophilic surface: 126.722
 
 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.