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


NCID-ZINC01607923

 MMsINC code: MMs02259543
Type: Ionized
Formula: C11H7N2O5-
SMILES:   O(C)c1c2nc(ccc2c([N+](=O)[O-])cc1)C(=O)[O-]
InChI:   InChI=1/C11H8N2O5/c1-18-9-5-4-8(13(16)17)6-2-3-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,14,15)/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)=99.8954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.186 g/mol  logS: -3.1968  SlogP: 0.5151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225593  Sterimol/B1: 2.73406  Sterimol/B2: 2.78731  Sterimol/B3: 3.28691
  Sterimol/B4: 8.10122  Sterimol/L: 11.362 
 
 Surface and Volume Properties
  Accessible surface: 427.067  Positive charged surface: 201.304  Negative charged surface: 220.172  Volume: 203.875
  Hydrophobic surface: 232.208  Hydrophilic surface: 194.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02259542
NCID-ZINC01607923