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CHEMSTAR-ZINC00045077

 MMsINC code: MMs01072384
Type: Neutral
Formula: C21H16N2O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccc(cc1)\C=C\c1ccccc1
InChI:   InChI=1/C21H16N2O3/c24-21-13-12-20(23(25)26)14-18(21)15-22-19-10-8-17(9-11-19)7-6-16-4-2-1-3-5-16/h1-15,24H/b7-6+,22-15+

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Potential Energy
Epot(MMFF94)=113.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.37 g/mol  logS: -6.61208  SlogP: 5.2214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117295  Sterimol/B1: 2.90574  Sterimol/B2: 2.92454  Sterimol/B3: 4.48242
  Sterimol/B4: 4.87778  Sterimol/L: 21.2174 
 
 Surface and Volume Properties
  Accessible surface: 625.197  Positive charged surface: 297.198  Negative charged surface: 327.999  Volume: 330.625
  Hydrophobic surface: 494.248  Hydrophilic surface: 130.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.