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PUBCHEM-ZINC05956957

 MMsINC code: MMs03459998
Type: Neutral
Formula: C12H13NO
SMILES:   O=C1N(c2c(cc(cc2)C)C=C1)CC
InChI:   InChI=1/C12H13NO/c1-3-13-11-6-4-9(2)8-10(11)5-7-12(13)14/h4-8H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.242 g/mol  logS: -2.91033  SlogP: 2.37472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056245  Sterimol/B1: 2.05123  Sterimol/B2: 2.39504  Sterimol/B3: 3.39893
  Sterimol/B4: 6.55252  Sterimol/L: 11.0426 
 
 Surface and Volume Properties
  Accessible surface: 387.625  Positive charged surface: 236.573  Negative charged surface: 151.051  Volume: 194.75
  Hydrophobic surface: 329.896  Hydrophilic surface: 57.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.