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PUBCHEM-ZINC00046045

 MMsINC code: MMs02629697
Type: Neutral
Formula: C14H12N2O5
SMILES:   Oc1cc(ccc1O)\C=N\NC(=O)c1cc(O)cc(O)c1
InChI:   InChI=1/C14H12N2O5/c17-10-4-9(5-11(18)6-10)14(21)16-15-7-8-1-2-12(19)13(20)3-8/h1-7,17-20H,(H,16,21)/b15-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.259 g/mol  logS: -2.09035  SlogP: 1.2729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00341634  Sterimol/B1: 2.17334  Sterimol/B2: 2.39953  Sterimol/B3: 2.91685
  Sterimol/B4: 5.58123  Sterimol/L: 17.0155 
 
 Surface and Volume Properties
  Accessible surface: 524.956  Positive charged surface: 310.466  Negative charged surface: 214.491  Volume: 252.875
  Hydrophobic surface: 249.607  Hydrophilic surface: 275.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.