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KEYORGANICS-ZINC04060993

 MMsINC code: MMs02120856
Type: Neutral
Formula: C16H14N2O2
SMILES:   OC(=O)c1ccc(cc1)C(c1[nH]ccc1)c1[nH]ccc1
InChI:   InChI=1/C16H14N2O2/c19-16(20)12-7-5-11(6-8-12)15(13-3-1-9-17-13)14-4-2-10-18-14/h1-10,15,17-18H,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -1.99195  SlogP: 3.2212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21613  Sterimol/B1: 2.23848  Sterimol/B2: 3.31378  Sterimol/B3: 4.39387
  Sterimol/B4: 8.23537  Sterimol/L: 12.5954 
 
 Surface and Volume Properties
  Accessible surface: 488.284  Positive charged surface: 257.749  Negative charged surface: 230.535  Volume: 254.25
  Hydrophobic surface: 318.922  Hydrophilic surface: 169.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs02120857
KEYORGANICS-ZINC04060993