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


APOLLO-ZINC03880145

 MMsINC code: MMs00056213
Type: Neutral
Formula: C6H5FIN
SMILES:   Ic1cccc(F)c1N
InChI:   InChI=1/C6H5FIN/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2

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)=38.4173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.015 g/mol  logS: -2.39226  SlogP: 2.0125  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.28919e-07  Sterimol/B1: 2.35696  Sterimol/B2: 2.35904  Sterimol/B3: 4.177
  Sterimol/B4: 4.98872  Sterimol/L: 8.64077 
 
 Surface and Volume Properties
  Accessible surface: 306.527  Positive charged surface: 120.586  Negative charged surface: 185.94  Volume: 136.75
  Hydrophobic surface: 260.546  Hydrophilic surface: 45.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.