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PUBCHEM-ZINC05260243

 MMsINC code: MMs03228635
Type: Neutral
Formula: C6H6N2O5
SMILES:   o1c(ccc1C(=O)NO)C(=O)NO
InChI:   InChI=1/C6H6N2O5/c9-5(7-11)3-1-2-4(13-3)6(10)8-12/h1-2,11-12H,(H,7,9)(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.123 g/mol  logS: -1.40039  SlogP: -0.4824  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.28547e-08  Sterimol/B1: 2.09706  Sterimol/B2: 2.09767  Sterimol/B3: 2.3528
  Sterimol/B4: 5.83454  Sterimol/L: 11.7409 
 
 Surface and Volume Properties
  Accessible surface: 363.299  Positive charged surface: 198.613  Negative charged surface: 164.687  Volume: 146.25
  Hydrophobic surface: 97.7933  Hydrophilic surface: 265.5057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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
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Ions/Tautomers related molecules: no related molecules available.