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


PUBCHEM-ZINC06513822

 MMsINC code: MMs03777691
Type: Neutral
Formula: C12H10N4O5
SMILES:   OC=1NC(=O)NC(=O)C=1\C=N\Nc1ccccc1C(O)=O
InChI:   InChI=1/C12H10N4O5/c17-9-7(10(18)15-12(21)14-9)5-13-16-8-4-2-1-3-6(8)11(19)20/h1-5,16H,(H,19,20)(H3,14,15,17,18,21)/b13-5+

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)=21.0946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.235 g/mol  logS: -2.0038  SlogP: 0.3915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000774004  Sterimol/B1: 2.13848  Sterimol/B2: 2.18777  Sterimol/B3: 3.11962
  Sterimol/B4: 6.47455  Sterimol/L: 15.0171 
 
 Surface and Volume Properties
  Accessible surface: 482.96  Positive charged surface: 293.62  Negative charged surface: 189.34  Volume: 238.625
  Hydrophobic surface: 183.219  Hydrophilic surface: 299.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03777692
PUBCHEM-ZINC06513822