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NCID-ZINC01706249

 MMsINC code: MMs02334618
Type: Neutral
Formula: C8H13N2+
SMILES:   [n+]1(C)c(cc(nc1C)C)C
InChI:   InChI=1/C8H13N2/c1-6-5-7(2)10(4)8(3)9-6/h5H,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.206 g/mol  logS: -0.77643  SlogP: 1.19056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624554  Sterimol/B1: 2.50865  Sterimol/B2: 2.51214  Sterimol/B3: 4.3842
  Sterimol/B4: 5.0481  Sterimol/L: 9.58232 
 
 Surface and Volume Properties
  Accessible surface: 340.431  Positive charged surface: 251.188  Negative charged surface: 89.2438  Volume: 154
  Hydrophobic surface: 296.435  Hydrophilic surface: 43.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.