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PUBCHEM-ZINC06554454

 MMsINC code: MMs03793323
Type: Neutral
Formula: C20H16FN3O
SMILES:   Fc1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1ccc(OCC)cc1
InChI:   InChI=1/C20H16FN3O/c1-2-25-16-9-5-13(6-10-16)17-11-19(24-20(23)18(17)12-22)14-3-7-15(21)8-4-14/h3-11H,2H2,1H3,(H2,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.366 g/mol  logS: -6.00394  SlogP: 4.40728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245719  Sterimol/B1: 2.79418  Sterimol/B2: 3.41541  Sterimol/B3: 4.17291
  Sterimol/B4: 7.6106  Sterimol/L: 17.6381 
 
 Surface and Volume Properties
  Accessible surface: 596.419  Positive charged surface: 331.928  Negative charged surface: 253.932  Volume: 317.625
  Hydrophobic surface: 429.633  Hydrophilic surface: 166.786
 
 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.