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PUBCHEM-ZINC04473030

 MMsINC code: MMs03124100
Type: Ionized
Formula: C7H2N2O6-2
SMILES:   O=C([O-])c1nc(ccc1[N+](=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H4N2O6/c10-6(11)3-1-2-4(9(14)15)5(8-3)7(12)13/h1-2H,(H,10,11)(H,12,13)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.101 g/mol  logS: -1.68251  SlogP: -2.2832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386514  Sterimol/B1: 2.54038  Sterimol/B2: 2.79178  Sterimol/B3: 2.89919
  Sterimol/B4: 6.22542  Sterimol/L: 10.6072 
 
 Surface and Volume Properties
  Accessible surface: 351.824  Positive charged surface: 96.1167  Negative charged surface: 255.707  Volume: 151.375
  Hydrophobic surface: 87.7311  Hydrophilic surface: 264.0929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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
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Parent related molecule:


MMs03124099
PUBCHEM-ZINC04473030