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PUBCHEM-ZINC05157175

 MMsINC code: MMs03213630
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)=32.9926 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: 0.264722  Sterimol/B1: 2.49474  Sterimol/B2: 2.92317  Sterimol/B3: 3.8172
  Sterimol/B4: 4.43258  Sterimol/L: 8.47191 
 
 Surface and Volume Properties
  Accessible surface: 300.054  Positive charged surface: 230.943  Negative charged surface: 69.1104  Volume: 123.25
  Hydrophobic surface: 105.69  Hydrophilic surface: 194.364
 
 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:


MMs03213629
PUBCHEM-ZINC05157175