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


CHEMBLOCK-ZINC00088431

 MMsINC code: MMs00495779
Type: Ionized
Formula: C7H5N2O4-
SMILES:   O=C([O-])c1ccc([N+](=O)[O-])cc1N
InChI:   InChI=1/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)/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)=41.4411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.127 g/mol  logS: -2.12584  SlogP: -0.4595  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.0661e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09748  Sterimol/B3: 2.79365
  Sterimol/B4: 5.43048  Sterimol/L: 10.8784 
 
 Surface and Volume Properties
  Accessible surface: 331.12  Positive charged surface: 128.758  Negative charged surface: 202.362  Volume: 142
  Hydrophobic surface: 116.51  Hydrophilic surface: 214.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs00495778
CHEMBLOCK-ZINC00088431