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IBS-ZINC00551211

 MMsINC code: MMs01754160
Type: Neutral
Formula: C10H14N3O+
SMILES:   O=C(N(C)C)Cn1cc[n+](c1)CC#C
InChI:   InChI=1/C10H14N3O/c1-4-5-12-6-7-13(9-12)8-10(14)11(2)3/h1,6-7,9H,5,8H2,2-3H3/q+1

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Potential Energy
Epot(MMFF94)=43.4715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.242 g/mol  logS: -0.73796  SlogP: 0.029808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975974  Sterimol/B1: 2.21252  Sterimol/B2: 2.68589  Sterimol/B3: 4.691
  Sterimol/B4: 4.71099  Sterimol/L: 13.8413 
 
 Surface and Volume Properties
  Accessible surface: 438.014  Positive charged surface: 346.532  Negative charged surface: 91.4815  Volume: 203.25
  Hydrophobic surface: 336.466  Hydrophilic surface: 101.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.