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


PUBCHEM-ZINC05580297

 MMsINC code: MMs03313204
Type: Neutral
Formula: C12H8N4O5
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccnc1
InChI:   InChI=1/C12H8N4O5/c17-12(8-2-1-5-13-7-8)14-10-4-3-9(15(18)19)6-11(10)16(20)21/h1-7H,(H,14,17)

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)=101.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.219 g/mol  logS: -3.67719  SlogP: 2.1503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101093  Sterimol/B1: 2.24412  Sterimol/B2: 2.72518  Sterimol/B3: 3.12588
  Sterimol/B4: 6.06543  Sterimol/L: 15.6594 
 
 Surface and Volume Properties
  Accessible surface: 459.708  Positive charged surface: 208.496  Negative charged surface: 251.212  Volume: 229.875
  Hydrophobic surface: 262.928  Hydrophilic surface: 196.78
 
 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.