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


NCID-ZINC01597795

 MMsINC code: MMs02251587
Type: Neutral
Formula: C15H9F2N
SMILES:   Fc1cc(F)ccc1/C(=C/c1ccccc1)/C#N
InChI:   InChI=1/C15H9F2N/c16-13-6-7-14(15(17)9-13)12(10-18)8-11-4-2-1-3-5-11/h1-9H/b12-8+

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)=61.0648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.24 g/mol  logS: -4.60908  SlogP: 4.02898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878503  Sterimol/B1: 3.33699  Sterimol/B2: 3.52211  Sterimol/B3: 3.93575
  Sterimol/B4: 4.34675  Sterimol/L: 14.6084 
 
 Surface and Volume Properties
  Accessible surface: 451.564  Positive charged surface: 207.791  Negative charged surface: 243.773  Volume: 223.625
  Hydrophobic surface: 395.846  Hydrophilic surface: 55.718
 
 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.