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PUBCHEM-ZINC06068250

 MMsINC code: MMs03521175
Type: Neutral
Formula: C6H14N3O+
SMILES:   O=NN1CC[N+](CC1)(C)C
InChI:   InChI=1/C6H14N3O/c1-9(2)5-3-8(7-10)4-6-9/h3-6H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.198 g/mol  logS: 0.29282  SlogP: 0.0598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344688  Sterimol/B1: 2.56911  Sterimol/B2: 3.37031  Sterimol/B3: 4.02001
  Sterimol/B4: 4.02918  Sterimol/L: 9.8726 
 
 Surface and Volume Properties
  Accessible surface: 317.141  Positive charged surface: 252.932  Negative charged surface: 64.2091  Volume: 144.25
  Hydrophobic surface: 272.166  Hydrophilic surface: 44.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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.