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


CHEMBLOCK-ZINC04581542

 MMsINC code: MMs00559704
Type: Ionized
Formula: C8H4N4O2-2
SMILES:   O=C([O-])c1cc(ccc1)-c1nnn[n-]1
InChI:   InChI=1/C8H6N4O2/c13-8(14)6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,(H2,9,10,11,12,13,14)/p-2

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)=41.8769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.146 g/mol  logS: -2.27536  SlogP: -1.1407  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.22847e-08  Sterimol/B1: 2.09723  Sterimol/B2: 2.09759  Sterimol/B3: 2.53694
  Sterimol/B4: 6.41812  Sterimol/L: 12.0761 
 
 Surface and Volume Properties
  Accessible surface: 344.104  Positive charged surface: 99.6587  Negative charged surface: 244.445  Volume: 157
  Hydrophobic surface: 136.433  Hydrophilic surface: 207.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  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:


MMs00559703
CHEMBLOCK-ZINC04581542