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CHEMBRIDGE-ZINC00272563

 MMsINC code: MMs00599609
Type: Neutral
Formula: C20H16N2O2
SMILES:   Oc1ccc(cc1)\C=N\c1ccc(\N=C\c2ccc(O)cc2)cc1
InChI:   InChI=1/C20H16N2O2/c23-19-9-1-15(2-10-19)13-21-17-5-7-18(8-6-17)22-14-16-3-11-20(24)12-4-16/h1-14,23-24H/b21-13+,22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4387 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: 0.0238543  Sterimol/B1: 2.15024  Sterimol/B2: 2.19983  Sterimol/B3: 4.26382
  Sterimol/B4: 5.28567  Sterimol/L: 21.6244 
 
 Surface and Volume Properties
  Accessible surface: 618.375  Positive charged surface: 362.007  Negative charged surface: 256.368  Volume: 310.875
  Hydrophobic surface: 481.553  Hydrophilic surface: 136.822
 
 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.