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


PUBCHEM-ZINC03091317

 MMsINC code: MMs02992179
Type: Neutral
Formula: C15H11N5O5
SMILES:   O=C(n1ncc2c1cc([N+](=O)[O-])cc2)Nc1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C15H11N5O5/c1-9-2-4-11(6-13(9)20(24)25)17-15(21)18-14-7-12(19(22)23)5-3-10(14)8-16-18/h2-8H,1H3,(H,17,21)

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)=134.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.283 g/mol  logS: -5.35493  SlogP: 3.24132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195948  Sterimol/B1: 2.83232  Sterimol/B2: 3.6641  Sterimol/B3: 3.95892
  Sterimol/B4: 6.47726  Sterimol/L: 16.3857 
 
 Surface and Volume Properties
  Accessible surface: 544.984  Positive charged surface: 240.675  Negative charged surface: 298.175  Volume: 282
  Hydrophobic surface: 334.173  Hydrophilic surface: 210.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.