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PUBCHEM-ZINC06020156

 MMsINC code: MMs03495252
Type: Neutral
Formula: C3H8N2O2
SMILES:   OC(=O)C(NN)C
InChI:   InChI=1/C3H8N2O2/c1-2(5-4)3(6)7/h2,5H,4H2,1H3,(H,6,7)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=30.5521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.109 g/mol  logS: 0.41512  SlogP: -1.0772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119464  Sterimol/B1: 2.01544  Sterimol/B2: 2.56013  Sterimol/B3: 3.11658
  Sterimol/B4: 4.89933  Sterimol/L: 8.97018 
 
 Surface and Volume Properties
  Accessible surface: 268.476  Positive charged surface: 177.512  Negative charged surface: 90.9635  Volume: 96.375
  Hydrophobic surface: 65.2962  Hydrophilic surface: 203.1798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03495253
PUBCHEM-ZINC06020156