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PUBCHEM-ZINC06469618

 MMsINC code: MMs03751147
Type: Neutral
Formula: C20H15F2N3O
SMILES:   Fc1cc(ccc1F)-c1c(-c2ccc(OC)cc2)c(nc(N)c1C#N)C
InChI:   InChI=1/C20H15F2N3O/c1-11-18(12-3-6-14(26-2)7-4-12)19(15(10-23)20(24)25-11)13-5-8-16(21)17(22)9-13/h3-9H,1-2H3,(H2,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.356 g/mol  logS: -6.3163  SlogP: 4.4647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136254  Sterimol/B1: 2.28537  Sterimol/B2: 3.13715  Sterimol/B3: 4.05247
  Sterimol/B4: 10.1286  Sterimol/L: 14.9327 
 
 Surface and Volume Properties
  Accessible surface: 562.429  Positive charged surface: 342.968  Negative charged surface: 217.518  Volume: 321.125
  Hydrophobic surface: 416.522  Hydrophilic surface: 145.907
 
 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.