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CHEMSTAR-ZINC00027723

 MMsINC code: MMs01072077
Type: Neutral
Formula: C19H16N2O
SMILES:   o1c(ccc1\C=N\N=C(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C19H16N2O/c1-15-12-13-18(22-15)14-20-21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14H,1H3/b20-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.35 g/mol  logS: -5.62456  SlogP: 4.45952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214556  Sterimol/B1: 2.54623  Sterimol/B2: 3.29115  Sterimol/B3: 5.45497
  Sterimol/B4: 5.80825  Sterimol/L: 16.2811 
 
 Surface and Volume Properties
  Accessible surface: 555.401  Positive charged surface: 323.152  Negative charged surface: 232.249  Volume: 293.875
  Hydrophobic surface: 519.624  Hydrophilic surface: 35.777
 
 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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Ions/Tautomers related molecules: no related molecules available.