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CHEMBRIDGE-ZINC00286253

 MMsINC code: MMs00601446
Type: Neutral
Formula: C20H16N2O2
SMILES:   Oc1ccc(\N=C\c2ccc(cc2)\C=N\c2ccc(O)cc2)cc1
InChI:   InChI=1/C20H16N2O2/c23-19-9-5-17(6-10-19)21-13-15-1-2-16(4-3-15)14-22-18-7-11-20(24)12-8-18/h1-14,23-24H/b21-13+,22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2453 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: 0.0203751  Sterimol/B1: 2.42098  Sterimol/B2: 3.06308  Sterimol/B3: 3.0791
  Sterimol/B4: 5.34264  Sterimol/L: 21.562 
 
 Surface and Volume Properties
  Accessible surface: 613.154  Positive charged surface: 362.448  Negative charged surface: 250.706  Volume: 316.625
  Hydrophobic surface: 480.063  Hydrophilic surface: 133.091
 
 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.