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PUBCHEM-ZINC05997968

 MMsINC code: MMs03482003
Type: Neutral
Formula: C8H9N2O+
SMILES:   O(Cc1ccc([N+]#N)cc1)C
InChI:   InChI=1/C8H9N2O/c1-11-6-7-2-4-8(10-9)5-3-7/h2-5H,6H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.173 g/mol  logS: -1.5417  SlogP: 2.58398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474264  Sterimol/B1: 2.47605  Sterimol/B2: 3.17678  Sterimol/B3: 3.62902
  Sterimol/B4: 3.63024  Sterimol/L: 12.6033 
 
 Surface and Volume Properties
  Accessible surface: 356.544  Positive charged surface: 213.511  Negative charged surface: 143.033  Volume: 149.5
  Hydrophobic surface: 276.305  Hydrophilic surface: 80.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.