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PUBCHEM-ZINC06482490

 MMsINC code: MMs03758843
Type: Neutral
Formula: C4H10N2O2
SMILES:   O(C(=O)C(N)CN)C
InChI:   InChI=1/C4H10N2O2/c1-8-4(7)3(6)2-5/h3H,2,5-6H2,1H3/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=32.9622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.136 g/mol  logS: 0.61857  SlogP: -1.5546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917708  Sterimol/B1: 2.72185  Sterimol/B2: 2.87648  Sterimol/B3: 3.03307
  Sterimol/B4: 4.07879  Sterimol/L: 9.97824 
 
 Surface and Volume Properties
  Accessible surface: 305.718  Positive charged surface: 252.543  Negative charged surface: 53.1751  Volume: 115.125
  Hydrophobic surface: 154.308  Hydrophilic surface: 151.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03758844
PUBCHEM-ZINC06482490