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CHEMBLOCK-ZINC04565478

 MMsINC code: MMs00557157
Type: Neutral
Formula: C15H12N2O3
SMILES:   Oc1ccc(N=Nc2ccc(cc2)C(=O)C)cc1C=O
InChI:   InChI=1/C15H12N2O3/c1-10(19)11-2-4-13(5-3-11)16-17-14-6-7-15(20)12(8-14)9-18/h2-9,20H,1H3/b17-16+

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Potential Energy
Epot(MMFF94)=72.7129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.272 g/mol  logS: -3.23411  SlogP: 3.8227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00380544  Sterimol/B1: 2.37421  Sterimol/B2: 2.37575  Sterimol/B3: 3.62937
  Sterimol/B4: 5.55259  Sterimol/L: 16.7117 
 
 Surface and Volume Properties
  Accessible surface: 506.122  Positive charged surface: 276.179  Negative charged surface: 229.943  Volume: 250.5
  Hydrophobic surface: 360.449  Hydrophilic surface: 145.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.