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


APOLLO-ZINC00163324

 MMsINC code: MMs00047101
Type: Neutral
Formula: C8H6F2N2O3
SMILES:   Fc1c(NC(=O)C)c(F)ccc1[N+](=O)[O-]
InChI:   InChI=1/C8H6F2N2O3/c1-4(13)11-8-5(9)2-3-6(7(8)10)12(14)15/h2-3H,1H3,(H,11,13)

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)=61.3974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.143 g/mol  logS: -2.97452  SlogP: 1.8314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521657  Sterimol/B1: 2.98639  Sterimol/B2: 3.14875  Sterimol/B3: 4.1978
  Sterimol/B4: 4.75008  Sterimol/L: 11.8048 
 
 Surface and Volume Properties
  Accessible surface: 371.351  Positive charged surface: 156.591  Negative charged surface: 214.76  Volume: 164.125
  Hydrophobic surface: 239.397  Hydrophilic surface: 131.954
 
 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.