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PUBCHEM-ZINC05685751

 MMsINC code: MMs03347422
Type: Ionized
Formula: C10H7N2O6-
SMILES:   O=C/1C=CC(N(O)O)=C\C\1=N\C(=O)\C=C\C(=O)[O-]
InChI:   InChI=1/C10H8N2O6/c13-8-2-1-6(12(17)18)5-7(8)11-9(14)3-4-10(15)16/h1-5,17-18H,(H,15,16)/p-1/b4-3+,11-7+

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Potential Energy
Epot(MMFF94)=27.4725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.174 g/mol  logS: -2.0216  SlogP: -1.6367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0271869  Sterimol/B1: 2.74033  Sterimol/B2: 3.43301  Sterimol/B3: 4.17024
  Sterimol/B4: 5.4687  Sterimol/L: 14.2329 
 
 Surface and Volume Properties
  Accessible surface: 450.3  Positive charged surface: 190.429  Negative charged surface: 259.871  Volume: 203.75
  Hydrophobic surface: 142.961  Hydrophilic surface: 307.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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
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Parent related molecule:


MMs03347421
PUBCHEM-ZINC05685751