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


ACROSORGANICS-ZINC05159593

 MMsINC code: MMs00018684
Type: Neutral
Formula: C7H6N2O4
SMILES:   O=[N+]([O-])c1ccc([N+](=O)[O-])cc1C
InChI:   InChI=1/C7H6N2O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3

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)=66.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.135 g/mol  logS: -3.12581  SlogP: 1.81142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266916  Sterimol/B1: 2.36316  Sterimol/B2: 2.40493  Sterimol/B3: 2.50206
  Sterimol/B4: 5.86005  Sterimol/L: 10.8204 
 
 Surface and Volume Properties
  Accessible surface: 334.499  Positive charged surface: 116.816  Negative charged surface: 217.683  Volume: 145.25
  Hydrophobic surface: 179.227  Hydrophilic surface: 155.272
 
 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.