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PUBCHEM-ZINC04679861

 MMsINC code: MMs03154573
Type: Neutral
Formula: C19H16N2O2
SMILES:   o1c(ccc1C(=O)N\N=C\Cc1ccccc1)-c1ccccc1
InChI:   InChI=1/C19H16N2O2/c22-19(21-20-14-13-15-7-3-1-4-8-15)18-12-11-17(23-18)16-9-5-2-6-10-16/h1-12,14H,13H2,(H,21,22)/b20-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.349 g/mol  logS: -5.74637  SlogP: 3.90487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402352  Sterimol/B1: 2.93052  Sterimol/B2: 3.54054  Sterimol/B3: 5.06678
  Sterimol/B4: 6.95581  Sterimol/L: 18.0095 
 
 Surface and Volume Properties
  Accessible surface: 601.676  Positive charged surface: 341.408  Negative charged surface: 260.269  Volume: 301.625
  Hydrophobic surface: 516.96  Hydrophilic surface: 84.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.