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


ASINEX-ZINC00268833

 MMsINC code: MMs00103971
Type: Neutral
Formula: C11H8N2O4
SMILES:   OC(=O)c1n(ccc1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C11H8N2O4/c14-11(15)10-5-2-6-12(10)8-3-1-4-9(7-8)13(16)17/h1-7H,(H,14,15)

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)=61.6901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.195 g/mol  logS: -2.45852  SlogP: 2.0837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912639  Sterimol/B1: 2.097  Sterimol/B2: 2.93513  Sterimol/B3: 3.99895
  Sterimol/B4: 5.74999  Sterimol/L: 12.3786 
 
 Surface and Volume Properties
  Accessible surface: 410.093  Positive charged surface: 177.098  Negative charged surface: 232.996  Volume: 198.25
  Hydrophobic surface: 224.267  Hydrophilic surface: 185.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00103972
ASINEX-ZINC00268833