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NCID-ZINC04775726

 MMsINC code: MMs02404259
Type: Neutral
Formula: C2H4N2O4
SMILES:   O=C(NO)C(=O)NO
InChI:   InChI=1/C2H4N2O4/c5-1(3-7)2(6)4-8/h7-8H,(H,3,5)(H,4,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.064 g/mol  logS: 0.24556  SlogP: -2.0028  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.59918e-06  Sterimol/B1: 1.992  Sterimol/B2: 1.99491  Sterimol/B3: 2.95837
  Sterimol/B4: 3.7515  Sterimol/L: 10.2661 
 
 Surface and Volume Properties
  Accessible surface: 257.916  Positive charged surface: 138.808  Negative charged surface: 119.108  Volume: 86.125
  Hydrophobic surface: 0  Hydrophilic surface: 257.916
 
 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.