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PUBCHEM-ZINC01697695

 MMsINC code: MMs02818709
Type: Tautomer
Formula: C13H14N2O
SMILES:   O=C/1N(CC)C(=N\C\1=C/c1ccccc1)C
InChI:   InChI=1/C13H14N2O/c1-3-15-10(2)14-12(13(15)16)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.268 g/mol  logS: -2.96188  SlogP: 2.308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794346  Sterimol/B1: 2.08892  Sterimol/B2: 2.35686  Sterimol/B3: 4.25668
  Sterimol/B4: 5.98329  Sterimol/L: 12.6925 
 
 Surface and Volume Properties
  Accessible surface: 440.862  Positive charged surface: 274.332  Negative charged surface: 166.53  Volume: 217.875
  Hydrophobic surface: 377.632  Hydrophilic surface: 63.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02818707
PUBCHEM-ZINC01697695