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PUBCHEM-ZINC06095623

MMsINC code: MMs03541710

Type: Tautomer
Formula: C8H9N
SMILES:   N=CCc1ccccc1
InChI:   InChI=1/C8H9N/c9-7-6-8-4-2-1-3-5-8/h1-5,7,9H,6H2/b9-7-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.4236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.167 g/mol  logS: -1.65322  SlogP: 1.87864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873615  Sterimol/B1: 2.70036  Sterimol/B2: 2.88759  Sterimol/B3: 3.58232
  Sterimol/B4: 3.92084  Sterimol/L: 10.3294 
 
 Surface and Volume Properties
  Accessible surface: 315.108  Positive charged surface: 193.91  Negative charged surface: 121.198  Volume: 132.625
  Hydrophobic surface: 241.924  Hydrophilic surface: 73.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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MMs03541709
PUBCHEM-ZINC06095623