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


NCID-ZINC01680864

 MMsINC code: MMs02314885
Type: Ionized
Formula: C10H5N2O4-
SMILES:   O=C([O-])c1nc2c(cc1)c([N+](=O)[O-])ccc2
InChI:   InChI=1/C10H6N2O4/c13-10(14)8-5-4-6-7(11-8)2-1-3-9(6)12(15)16/h1-5H,(H,13,14)/p-1

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)=77.1372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.16 g/mol  logS: -3.14642  SlogP: 0.5065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128608  Sterimol/B1: 2.6425  Sterimol/B2: 2.71019  Sterimol/B3: 2.73647
  Sterimol/B4: 6.26353  Sterimol/L: 11.6795 
 
 Surface and Volume Properties
  Accessible surface: 381.257  Positive charged surface: 138.737  Negative charged surface: 237.686  Volume: 177.125
  Hydrophobic surface: 191.158  Hydrophilic surface: 190.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs02314884
NCID-ZINC01680864