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


PUBCHEM-ZINC05813658

 MMsINC code: MMs03394834
Type: Ionized
Formula: C10H9N6O2-
SMILES:   O=C([O-])c1cc(Nc2nc(N)c(nn2)N)ccc1
InChI:   InChI=1/C10H10N6O2/c11-7-8(12)15-16-10(14-7)13-6-3-1-2-5(4-6)9(17)18/h1-4H,(H2,12,15)(H,17,18)(H3,11,13,14,16)/p-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)=57.7937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.222 g/mol  logS: -2.32419  SlogP: -0.8569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00610426  Sterimol/B1: 2.09788  Sterimol/B2: 2.5059  Sterimol/B3: 2.87453
  Sterimol/B4: 6.42996  Sterimol/L: 13.5497 
 
 Surface and Volume Properties
  Accessible surface: 440.167  Positive charged surface: 245.447  Negative charged surface: 194.72  Volume: 210.625
  Hydrophobic surface: 136.324  Hydrophilic surface: 303.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs03394833
PUBCHEM-ZINC05813658