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


NCID-ZINC01583735

 MMsINC code: MMs02240543
Type: Neutral
Formula: C13H8N2O7
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C(=O)\C=C\c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H8N2O7/c16-9(1-3-10-5-7-12(21-10)14(17)18)2-4-11-6-8-13(22-11)15(19)20/h1-8H/b3-1+,4-2+

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)=69.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.214 g/mol  logS: -6.17545  SlogP: 2.9847  Reactive groups: 1
 
 Topological Properties
  Globularity: 9.14349e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09817  Sterimol/B3: 3.146
  Sterimol/B4: 6.35326  Sterimol/L: 17.3037 
 
 Surface and Volume Properties
  Accessible surface: 528.285  Positive charged surface: 190.359  Negative charged surface: 337.927  Volume: 244.375
  Hydrophobic surface: 280.495  Hydrophilic surface: 247.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02240544
NCID-ZINC01583735