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CHEMBRIDGE-ZINC05006988

 MMsINC code: MMs00825258
Type: Neutral
Formula: C18H14N2O2
SMILES:   Oc1ccc2c(cccc2)c1N=Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C18H14N2O2/c1-12(21)13-6-9-15(10-7-13)19-20-18-16-5-3-2-4-14(16)8-11-17(18)22/h2-11,22H,1H3/b20-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.322 g/mol  logS: -5.10588  SlogP: 5.1634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0036884  Sterimol/B1: 2.10644  Sterimol/B2: 2.5043  Sterimol/B3: 3.68853
  Sterimol/B4: 6.37215  Sterimol/L: 16.4131 
 
 Surface and Volume Properties
  Accessible surface: 528.272  Positive charged surface: 274.348  Negative charged surface: 243.021  Volume: 281.375
  Hydrophobic surface: 452.51  Hydrophilic surface: 75.762
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.