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OAKWOOD-ZINC04716449

 MMsINC code: MMs02553343
Type: Tautomer
Formula: C8H13N2+
SMILES:   [nH+]1cc(ccc1N(C)C)C
InChI:   InChI=1/C8H12N2/c1-7-4-5-8(9-6-7)10(2)3/h4-6H,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.206 g/mol  logS: -0.50149  SlogP: 0.87512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308452  Sterimol/B1: 2.39397  Sterimol/B2: 2.51952  Sterimol/B3: 3.58628
  Sterimol/B4: 3.74115  Sterimol/L: 11.003 
 
 Surface and Volume Properties
  Accessible surface: 345.339  Positive charged surface: 289.026  Negative charged surface: 56.3138  Volume: 155.625
  Hydrophobic surface: 305.925  Hydrophilic surface: 39.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs02553342
OAKWOOD-ZINC04716449