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PUBCHEM-ZINC05312244

 MMsINC code: MMs03237527
Type: Neutral
Formula: C17H17N3O
SMILES:   O(\C(\n1nnc2c1cccc2)=C/Cc1ccccc1)CC
InChI:   InChI=1/C17H17N3O/c1-2-21-17(13-12-14-8-4-3-5-9-14)20-16-11-7-6-10-15(16)18-19-20/h3-11,13H,2,12H2,1H3/b17-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -3.85544  SlogP: 3.50887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205178  Sterimol/B1: 2.2308  Sterimol/B2: 3.27501  Sterimol/B3: 5.12956
  Sterimol/B4: 8.87594  Sterimol/L: 13.806 
 
 Surface and Volume Properties
  Accessible surface: 537.79  Positive charged surface: 306.409  Negative charged surface: 231.381  Volume: 282.875
  Hydrophobic surface: 450.832  Hydrophilic surface: 86.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.