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KEYORGANICS-ZINC01381948

 MMsINC code: MMs02093946
Type: Neutral
Formula: C23H14FN3O
SMILES:   Fc1ccc(cc1)-c1onc2c1cc(cc2)-c1nc(ncc1)-c1ccccc1
InChI:   InChI=1/C23H14FN3O/c24-18-9-6-15(7-10-18)22-19-14-17(8-11-21(19)27-28-22)20-12-13-25-23(26-20)16-4-2-1-3-5-16/h1-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.383 g/mol  logS: -8.55177  SlogP: 5.7579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254631  Sterimol/B1: 2.72434  Sterimol/B2: 3.15363  Sterimol/B3: 3.43897
  Sterimol/B4: 9.66193  Sterimol/L: 14.7804 
 
 Surface and Volume Properties
  Accessible surface: 613.567  Positive charged surface: 300.692  Negative charged surface: 295.776  Volume: 342.25
  Hydrophobic surface: 548.503  Hydrophilic surface: 65.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.