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NCID-ZINC04726478

 MMsINC code: MMs02398444
Type: Neutral
Formula: C2H4N2O2
SMILES:   O=CN(N=O)C
InChI:   InChI=1/C2H4N2O2/c1-4(2-5)3-6/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.066 g/mol  logS: -0.09274  SlogP: -0.244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903862  Sterimol/B1: 2.077  Sterimol/B2: 2.35973  Sterimol/B3: 2.51306
  Sterimol/B4: 4.3789  Sterimol/L: 6.92476 
 
 Surface and Volume Properties
  Accessible surface: 229.3  Positive charged surface: 132.706  Negative charged surface: 96.5942  Volume: 74.25
  Hydrophobic surface: 163.206  Hydrophilic surface: 66.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.