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PUBCHEM-ZINC05102213

 MMsINC code: MMs03200378
Type: Neutral
Formula: C19H16N2O3
SMILES:   O(CC(O\N=C(\N)/c1ccccc1)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H16N2O3/c20-19(15-7-2-1-3-8-15)21-24-18(22)13-23-17-11-10-14-6-4-5-9-16(14)12-17/h1-12H,13H2,(H2,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.348 g/mol  logS: -5.88293  SlogP: 3.0823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00131569  Sterimol/B1: 2.37306  Sterimol/B2: 2.37603  Sterimol/B3: 3.31877
  Sterimol/B4: 5.27999  Sterimol/L: 20.6525 
 
 Surface and Volume Properties
  Accessible surface: 605.431  Positive charged surface: 332.366  Negative charged surface: 261.937  Volume: 308.5
  Hydrophobic surface: 488.265  Hydrophilic surface: 117.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.