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


PUBCHEM-ZINC06505393

 MMsINC code: MMs03774502
Type: Neutral
Formula: C12H9N3O6
SMILES:   OC=1NC(=O)NC(=O)C=1\C=N\c1cc(O)c(cc1)C(O)=O
InChI:   InChI=1/C12H9N3O6/c16-8-3-5(1-2-6(8)11(19)20)13-4-7-9(17)14-12(21)15-10(7)18/h1-4,16H,(H,19,20)(H3,14,15,17,18,21)/b13-4+

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)=19.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.219 g/mol  logS: -1.94456  SlogP: 0.4017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293249  Sterimol/B1: 2.097  Sterimol/B2: 3.32096  Sterimol/B3: 3.71551
  Sterimol/B4: 4.73783  Sterimol/L: 16.1657 
 
 Surface and Volume Properties
  Accessible surface: 482.057  Positive charged surface: 295.838  Negative charged surface: 186.218  Volume: 233
  Hydrophobic surface: 142.812  Hydrophilic surface: 339.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs03774503
PUBCHEM-ZINC06505393