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PUBCHEM-ZINC06036969

 MMsINC code: MMs03506943
Type: Neutral
Formula: C5H12N2O2
SMILES:   OC(=O)C(N)C(NC)C
InChI:   InChI=1/C5H12N2O2/c1-3(7-2)4(6)5(8)9/h3-4,7H,6H2,1-2H3,(H,8,9)/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=34.6587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.163 g/mol  logS: 0.62811  SlogP: -0.9938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218743  Sterimol/B1: 2.23687  Sterimol/B2: 2.68815  Sterimol/B3: 3.07126
  Sterimol/B4: 6.19087  Sterimol/L: 8.5434 
 
 Surface and Volume Properties
  Accessible surface: 314.533  Positive charged surface: 236.155  Negative charged surface: 78.3782  Volume: 130.625
  Hydrophobic surface: 140.627  Hydrophilic surface: 173.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.