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PUBCHEM-ZINC05157177

 MMsINC code: MMs03213634
Type: Ionized
Formula: C5H11N2O2+
SMILES:   O=C([O-])C1[NH2+]CC([NH3+])C1
InChI:   InChI=1/C5H10N2O2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2,6H2,(H,8,9)/p+1/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=36.4133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.155 g/mol  logS: 0.39304  SlogP: -4.3175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214339  Sterimol/B1: 2.67091  Sterimol/B2: 2.8294  Sterimol/B3: 3.26053
  Sterimol/B4: 4.72118  Sterimol/L: 9.03789 
 
 Surface and Volume Properties
  Accessible surface: 299.99  Positive charged surface: 233.072  Negative charged surface: 66.9178  Volume: 122.625
  Hydrophobic surface: 106.718  Hydrophilic surface: 193.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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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Parent related molecule:


MMs03213633
PUBCHEM-ZINC05157177