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


NCID-ZINC04365981

 MMsINC code: MMs02384169
Type: Neutral
Formula: C6H5IN2O2
SMILES:   Ic1cc([N+](=O)[O-])ccc1N
InChI:   InChI=1/C6H5IN2O2/c7-5-3-4(9(10)11)1-2-6(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)=49.5992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.022 g/mol  logS: -2.88751  SlogP: 1.7816  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.34126e-07  Sterimol/B1: 2.35664  Sterimol/B2: 2.35936  Sterimol/B3: 2.53959
  Sterimol/B4: 6.41964  Sterimol/L: 10.0608 
 
 Surface and Volume Properties
  Accessible surface: 340.446  Positive charged surface: 112.022  Negative charged surface: 228.425  Volume: 152.125
  Hydrophobic surface: 207.674  Hydrophilic surface: 132.772
 
 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.