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PUBCHEM-ZINC04829242

 MMsINC code: MMs03176542
Type: Neutral
Formula: C15H14N2O3
SMILES:   Oc1ccc(cc1N=Nc1ccc(cc1)C(OC)=O)C
InChI:   InChI=1/C15H14N2O3/c1-10-3-8-14(18)13(9-10)17-16-12-6-4-11(5-7-12)15(19)20-2/h3-9,18H,1-2H3/b17-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.288 g/mol  logS: -3.77138  SlogP: 3.90262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00556563  Sterimol/B1: 2.24459  Sterimol/B2: 2.35153  Sterimol/B3: 2.50158
  Sterimol/B4: 6.6728  Sterimol/L: 17.0521 
 
 Surface and Volume Properties
  Accessible surface: 528.093  Positive charged surface: 330.071  Negative charged surface: 198.023  Volume: 256.875
  Hydrophobic surface: 443.575  Hydrophilic surface: 84.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.