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


ACROSORGANICS-ZINC00409204

 MMsINC code: MMs00007931
Type: Neutral
Formula: C8H5F2N
SMILES:   Fc1ccc(F)cc1CC#N
InChI:   InChI=1/C8H5F2N/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3H2

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)=19.8645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.131 g/mol  logS: -2.38724  SlogP: 2.03085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107839  Sterimol/B1: 2.7552  Sterimol/B2: 3.61499  Sterimol/B3: 3.70199
  Sterimol/B4: 3.86169  Sterimol/L: 9.94707 
 
 Surface and Volume Properties
  Accessible surface: 314.741  Positive charged surface: 148.006  Negative charged surface: 166.735  Volume: 132.5
  Hydrophobic surface: 239.747  Hydrophilic surface: 74.994
 
 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.