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PUBCHEM-ZINC05113624

 MMsINC code: MMs03201829
Type: Neutral
Formula: C2H6N2O2
SMILES:   OCCNN=O
InChI:   InChI=1/C2H6N2O2/c5-2-1-3-4-6/h5H,1-2H2,(H,3,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.20992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.082 g/mol  logS: 0.48729  SlogP: -0.7503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123159  Sterimol/B1: 2.3704  Sterimol/B2: 2.53891  Sterimol/B3: 2.90217
  Sterimol/B4: 3.47412  Sterimol/L: 8.71935 
 
 Surface and Volume Properties
  Accessible surface: 247.996  Positive charged surface: 150.233  Negative charged surface: 97.7633  Volume: 79.5
  Hydrophobic surface: 174.595  Hydrophilic surface: 73.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.