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PUBCHEM-ZINC05855761

 MMsINC code: MMs03419525
Type: Ionized
Formula: C5H14N3O+
SMILES:   O=C(NCC(N)C[NH3+])C
InChI:   InChI=1/C5H13N3O/c1-4(9)8-3-5(7)2-6/h5H,2-3,6-7H2,1H3,(H,8,9)/p+1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=1.44091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.187 g/mol  logS: 0.8712  SlogP: -2.3083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906033  Sterimol/B1: 2.82937  Sterimol/B2: 2.90619  Sterimol/B3: 2.98132
  Sterimol/B4: 4.0823  Sterimol/L: 10.7217 
 
 Surface and Volume Properties
  Accessible surface: 334.145  Positive charged surface: 279.767  Negative charged surface: 54.3785  Volume: 137.375
  Hydrophobic surface: 177.323  Hydrophilic surface: 156.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03419524
PUBCHEM-ZINC05855761