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


NCID-ZINC01715126

 MMsINC code: MMs02341068
Type: Neutral
Formula: C7H6N2O4
SMILES:   O=[N+]([O-])c1ccc(cc1)C[N+](=O)[O-]
InChI:   InChI=1/C7H6N2O4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2

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)=55.3599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.135 g/mol  logS: -2.90938  SlogP: 1.6379  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.070515  Sterimol/B1: 2.31487  Sterimol/B2: 2.42447  Sterimol/B3: 3.72603
  Sterimol/B4: 4.83159  Sterimol/L: 11.5518 
 
 Surface and Volume Properties
  Accessible surface: 344.64  Positive charged surface: 126.298  Negative charged surface: 218.342  Volume: 146.25
  Hydrophobic surface: 170.81  Hydrophilic surface: 173.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.