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PUBCHEM-ZINC05350743

 MMsINC code: MMs03245530
Type: Neutral
Formula: C10H19N2O+
SMILES:   O=C(C(C)(C)C)C([N+]#N)C(C)(C)C
InChI:   InChI=1/C10H19N2O/c1-9(2,3)7(12-11)8(13)10(4,5)6/h7H,1-6H3/q+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=39.8801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.275 g/mol  logS: -1.47818  SlogP: 2.86938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250215  Sterimol/B1: 2.11543  Sterimol/B2: 3.74388  Sterimol/B3: 4.68116
  Sterimol/B4: 5.03142  Sterimol/L: 10.8182 
 
 Surface and Volume Properties
  Accessible surface: 384.817  Positive charged surface: 238.701  Negative charged surface: 146.117  Volume: 201.25
  Hydrophobic surface: 236.067  Hydrophilic surface: 148.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.