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PUBCHEM-ZINC04473030

 MMsINC code: MMs03124099
Type: Neutral
Formula: C7H4N2O6
SMILES:   OC(=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)

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Potential Energy
Epot(MMFF94)=71.9572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.117 g/mol  logS: -1.16161  SlogP: 0.3862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126882  Sterimol/B1: 2.51676  Sterimol/B2: 2.58484  Sterimol/B3: 2.638
  Sterimol/B4: 6.72553  Sterimol/L: 10.7107 
 
 Surface and Volume Properties
  Accessible surface: 359.669  Positive charged surface: 162.24  Negative charged surface: 197.429  Volume: 155
  Hydrophobic surface: 73.3012  Hydrophilic surface: 286.3678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03124100
PUBCHEM-ZINC04473030