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CHEMBRIDGE-ZINC00282481

 MMsINC code: MMs00600932
Type: Neutral
Formula: C20H16N2O2
SMILES:   Oc1cc(ccc1)\C=N\c1ccc(\N=C\c2cc(O)ccc2)cc1
InChI:   InChI=1/C20H16N2O2/c23-19-5-1-3-15(11-19)13-21-17-7-9-18(10-8-17)22-14-16-4-2-6-20(24)12-16/h1-14,23-24H/b21-13+,22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.36 g/mol  logS: -4.51046  SlogP: 4.599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287849  Sterimol/B1: 2.24707  Sterimol/B2: 3.54551  Sterimol/B3: 4.44217
  Sterimol/B4: 4.64866  Sterimol/L: 20.4579 
 
 Surface and Volume Properties
  Accessible surface: 612.272  Positive charged surface: 360.339  Negative charged surface: 251.933  Volume: 310.5
  Hydrophobic surface: 476.576  Hydrophilic surface: 135.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.