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


PUBCHEM-ZINC05361703

 MMsINC code: MMs03248813
Type: Neutral
Formula: C7H7N3O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])c(N)cc1C
InChI:   InChI=1/C7H7N3O4/c1-4-2-5(8)7(10(13)14)3-6(4)9(11)12/h2-3H,8H2,1H3

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)=79.2408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.15 g/mol  logS: -2.84669  SlogP: 1.39362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306933  Sterimol/B1: 2.48386  Sterimol/B2: 2.50379  Sterimol/B3: 2.7242
  Sterimol/B4: 5.69701  Sterimol/L: 10.4489 
 
 Surface and Volume Properties
  Accessible surface: 352.551  Positive charged surface: 144.165  Negative charged surface: 208.386  Volume: 154.875
  Hydrophobic surface: 152.004  Hydrophilic surface: 200.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: no related molecules available.