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PUBCHEM-ZINC00482610

 MMsINC code: MMs02690686
Type: Neutral
Formula: C19H16N2O2
SMILES:   Oc1c2c(ccc1\C=N\NC(=O)c1ccccc1C)cccc2
InChI:   InChI=1/C19H16N2O2/c1-13-6-2-4-8-16(13)19(23)21-20-12-15-11-10-14-7-3-5-9-17(14)18(15)22/h2-12,22H,1H3,(H,21,23)/b20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.349 g/mol  logS: -5.528  SlogP: 3.61772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00328564  Sterimol/B1: 2.08541  Sterimol/B2: 2.10742  Sterimol/B3: 2.48489
  Sterimol/B4: 7.10594  Sterimol/L: 18.3594 
 
 Surface and Volume Properties
  Accessible surface: 554.673  Positive charged surface: 321.446  Negative charged surface: 223.217  Volume: 299.125
  Hydrophobic surface: 469.686  Hydrophilic surface: 84.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.