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PUBCHEM-ZINC02047880

 MMsINC code: MMs02865605
Type: Neutral
Formula: C4H10N2O2
SMILES:   OC(N)CCC(=O)N
InChI:   InChI=1/C4H10N2O2/c5-3(7)1-2-4(6)8/h3,7H,1-2,5H2,(H2,6,8)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-20.9144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.136 g/mol  logS: 0.67766  SlogP: -1.471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708672  Sterimol/B1: 2.63537  Sterimol/B2: 2.64469  Sterimol/B3: 2.78539
  Sterimol/B4: 3.58175  Sterimol/L: 10.3872 
 
 Surface and Volume Properties
  Accessible surface: 300.482  Positive charged surface: 224.235  Negative charged surface: 76.2471  Volume: 112.875
  Hydrophobic surface: 83.5258  Hydrophilic surface: 216.9562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.