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CHEMDIV-ZINC04317337

 MMsINC code: MMs00934027
Type: Neutral
Formula: C22H16FN3O
SMILES:   Fc1ccccc1\C=C\c1nc(n(n1)-c1ccccc1)-c1ccccc1O
InChI:   InChI=1/C22H16FN3O/c23-19-12-6-4-8-16(19)14-15-21-24-22(18-11-5-7-13-20(18)27)26(25-21)17-9-2-1-3-10-17/h1-15,27H/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.388 g/mol  logS: -6.39904  SlogP: 4.9494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345093  Sterimol/B1: 2.70209  Sterimol/B2: 3.0438  Sterimol/B3: 3.80505
  Sterimol/B4: 9.11442  Sterimol/L: 17.3571 
 
 Surface and Volume Properties
  Accessible surface: 620.04  Positive charged surface: 323.399  Negative charged surface: 296.64  Volume: 338.75
  Hydrophobic surface: 550.762  Hydrophilic surface: 69.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.