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CHEMSTAR-ZINC00503844

MMsINC code: MMs01075504

Type: Neutral
Formula: C19H16N2O4
SMILES:   o1c(nc(\C=N\c2cc(OC)ccc2)c1OC(=O)C)-c1ccccc1
InChI:   InChI=1/C19H16N2O4/c1-13(22)24-19-17(12-20-15-9-6-10-16(11-15)23-2)21-18(25-19)14-7-4-3-5-8-14/h3-12H,1-2H3/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.9578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.347 g/mol  logS: -5.67789  SlogP: 4.0261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242153  Sterimol/B1: 1.99451  Sterimol/B2: 2.52182  Sterimol/B3: 3.79575
  Sterimol/B4: 11.3381  Sterimol/L: 17.9302 
 
 Surface and Volume Properties
  Accessible surface: 634.297  Positive charged surface: 400.996  Negative charged surface: 233.302  Volume: 318.625
  Hydrophobic surface: 529.699  Hydrophilic surface: 104.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.