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


PUBCHEM-ZINC06093086

 MMsINC code: MMs03539286
Type: Neutral
Formula: C6H5N4O2+
SMILES:   O=[N+]([O-])c1ccc(N[N+]#N)cc1
InChI:   InChI=1/C6H5N4O2/c7-9-8-5-1-3-6(4-2-5)10(11)12/h1-4,8H/q+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)=46.8562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.132 g/mol  logS: -1.91302  SlogP: 1.77478  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.57646e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09871  Sterimol/B3: 2.48734
  Sterimol/B4: 5.05676  Sterimol/L: 11.5021 
 
 Surface and Volume Properties
  Accessible surface: 328.889  Positive charged surface: 121.431  Negative charged surface: 207.458  Volume: 133.75
  Hydrophobic surface: 147.405  Hydrophilic surface: 181.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.