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PUBCHEM-ZINC04533774

 MMsINC code: MMs03130774
Type: Neutral
Formula: C5H12N2O2
SMILES:   OC(=O)C(N)CN(C)C
InChI:   InChI=1/C5H12N2O2/c1-7(2)3-4(6)5(8)9/h4H,3,6H2,1-2H3,(H,8,9)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=39.6911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.163 g/mol  logS: 0.82437  SlogP: -1.0401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251622  Sterimol/B1: 2.18316  Sterimol/B2: 2.39984  Sterimol/B3: 3.99268
  Sterimol/B4: 4.20488  Sterimol/L: 9.79244 
 
 Surface and Volume Properties
  Accessible surface: 320.214  Positive charged surface: 262.16  Negative charged surface: 58.0538  Volume: 133.875
  Hydrophobic surface: 174.051  Hydrophilic surface: 146.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.