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NCID-ZINC04579008

 MMsINC code: MMs02391791
Type: Neutral
Formula: C2H4N2O4
SMILES:   O=[N+]([O-])C([N+](=O)[O-])C
InChI:   InChI=1/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.54623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.064 g/mol  logS: -1.3199  SlogP: -0.1142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.477358  Sterimol/B1: 2.03268  Sterimol/B2: 2.75853  Sterimol/B3: 3.1909
  Sterimol/B4: 4.38821  Sterimol/L: 7.86812 
 
 Surface and Volume Properties
  Accessible surface: 249.934  Positive charged surface: 77.4302  Negative charged surface: 172.504  Volume: 84.5
  Hydrophobic surface: 71.0623  Hydrophilic surface: 178.8717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.