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


PUBCHEM-ZINC06292926

 MMsINC code: MMs03660395
Type: Neutral
Formula: C14H12F2N2
SMILES:   Fc1cc(F)ccc1N\N=C(/C)\c1ccccc1
InChI:   InChI=1/C14H12F2N2/c1-10(11-5-3-2-4-6-11)17-18-14-8-7-12(15)9-13(14)16/h2-9,18H,1H3/b17-10-

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)=77.6416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.26 g/mol  logS: -3.90303  SlogP: 3.8009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369166  Sterimol/B1: 2.1658  Sterimol/B2: 2.71583  Sterimol/B3: 2.85721
  Sterimol/B4: 7.20464  Sterimol/L: 14.1333 
 
 Surface and Volume Properties
  Accessible surface: 460.77  Positive charged surface: 241.359  Negative charged surface: 219.411  Volume: 231.125
  Hydrophobic surface: 444.723  Hydrophilic surface: 16.047
 
 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.