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


PUBCHEM-ZINC02168607

 MMsINC code: MMs02879535
Type: Neutral
Formula: C9H5FN4
SMILES:   Fc1ccccc1NN=C(C#N)C#N
InChI:   InChI=1/C9H5FN4/c10-8-3-1-2-4-9(8)14-13-7(5-11)6-12/h1-4,14H

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)=65.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.165 g/mol  logS: -2.58753  SlogP: 1.64077  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.74755e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09888  Sterimol/B3: 2.64028
  Sterimol/B4: 5.60021  Sterimol/L: 12.4292 
 
 Surface and Volume Properties
  Accessible surface: 382.281  Positive charged surface: 169.842  Negative charged surface: 212.439  Volume: 167.625
  Hydrophobic surface: 205.215  Hydrophilic surface: 177.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.