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


ACROSORGANICS-ZINC00164646

 MMsINC code: MMs00006233
Type: Neutral
Formula: C6H5FN2O2
SMILES:   Fc1ccc([N+](=O)[O-])cc1N
InChI:   InChI=1/C6H5FN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2

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)=49.3064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.116 g/mol  logS: -2.19097  SlogP: 1.3161  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.81693e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09859  Sterimol/B3: 3.18565
  Sterimol/B4: 5.06721  Sterimol/L: 9.88575 
 
 Surface and Volume Properties
  Accessible surface: 302.893  Positive charged surface: 131.926  Negative charged surface: 170.968  Volume: 124.625
  Hydrophobic surface: 161.978  Hydrophilic surface: 140.915
 
 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.