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PUBCHEM-ZINC04760985

 MMsINC code: MMs03167241
Type: Ionized
Formula: C5H13N2O+
SMILES:   O=C(N)C([NH3+])C(C)C
InChI:   InChI=1/C5H12N2O/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H2,7,8)/p+1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=14.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.172 g/mol  logS: -0.26682  SlogP: -1.2618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.40954  Sterimol/B1: 2.07358  Sterimol/B2: 2.47244  Sterimol/B3: 4.44275
  Sterimol/B4: 4.85594  Sterimol/L: 8.78438 
 
 Surface and Volume Properties
  Accessible surface: 305.968  Positive charged surface: 230.766  Negative charged surface: 75.2017  Volume: 128.375
  Hydrophobic surface: 117.742  Hydrophilic surface: 188.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03167240
PUBCHEM-ZINC04760985