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PUBCHEM-ZINC05606286

 MMsINC code: MMs03322925
Type: Neutral
Formula: C16H12N2O3
SMILES:   Oc1ccc(cc1)-c1[nH]c(nc1)C(=O)c1ccc(O)cc1
InChI:   InChI=1/C16H12N2O3/c19-12-5-1-10(2-6-12)14-9-17-16(18-14)15(21)11-3-7-13(20)8-4-11/h1-9,19-20H,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.283 g/mol  logS: -3.56501  SlogP: 2.7189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00357617  Sterimol/B1: 2.17798  Sterimol/B2: 2.35595  Sterimol/B3: 2.6186
  Sterimol/B4: 5.55102  Sterimol/L: 17.5211 
 
 Surface and Volume Properties
  Accessible surface: 506.132  Positive charged surface: 293.846  Negative charged surface: 212.285  Volume: 257.625
  Hydrophobic surface: 341.499  Hydrophilic surface: 164.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.