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PUBCHEM-ZINC06276649

 MMsINC code: MMs03653769
Type: Neutral
Formula: C18H11F3N4O
SMILES:   FC(F)(F)Oc1ccc(cc1)-c1cc(nc(N)c1C#N)-c1cccnc1
InChI:   InChI=1/C18H11F3N4O/c19-18(20,21)26-13-5-3-11(4-6-13)14-8-16(12-2-1-7-24-10-12)25-17(23)15(14)9-22/h1-8,10H,(H2,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.307 g/mol  logS: -5.26256  SlogP: 4.58298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032072  Sterimol/B1: 3.20302  Sterimol/B2: 3.28152  Sterimol/B3: 3.57143
  Sterimol/B4: 7.34092  Sterimol/L: 16.9606 
 
 Surface and Volume Properties
  Accessible surface: 559.426  Positive charged surface: 274.055  Negative charged surface: 275.892  Volume: 298.375
  Hydrophobic surface: 292.618  Hydrophilic surface: 266.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.