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CHEMBRIDGE-ZINC00297519

 MMsINC code: MMs00603249
Type: Neutral
Formula: C18H14N2O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1ccccc1C(=O)N
InChI:   InChI=1/C18H14N2O2/c19-18(22)14-7-3-4-8-16(14)20-11-15-13-6-2-1-5-12(13)9-10-17(15)21/h1-11,21H,(H2,19,22)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.322 g/mol  logS: -5.07767  SlogP: 3.3949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667387  Sterimol/B1: 2.67089  Sterimol/B2: 3.18987  Sterimol/B3: 4.03455
  Sterimol/B4: 6.38808  Sterimol/L: 14.5162 
 
 Surface and Volume Properties
  Accessible surface: 517.561  Positive charged surface: 300.68  Negative charged surface: 206.5  Volume: 277.625
  Hydrophobic surface: 386.008  Hydrophilic surface: 131.553
 
 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.