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PUBCHEM-ZINC05535328

 MMsINC code: MMs03300980
Type: Neutral
Formula: C8H15N2O+
SMILES:   O=C1NCC[N+]2(C1CCC2)C
InChI:   InChI=1/C8H14N2O/c1-10-5-2-3-7(10)8(11)9-4-6-10/h7H,2-6H2,1H3/p+1/t7-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=90.4507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.221 g/mol  logS: -0.23184  SlogP: -0.2748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307088  Sterimol/B1: 1.969  Sterimol/B2: 3.21131  Sterimol/B3: 4.64513
  Sterimol/B4: 5.03058  Sterimol/L: 9.39292 
 
 Surface and Volume Properties
  Accessible surface: 325.383  Positive charged surface: 274.162  Negative charged surface: 51.2213  Volume: 155.875
  Hydrophobic surface: 229.121  Hydrophilic surface: 96.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules: no related molecules available.