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IBS-ZINC05348705

 MMsINC code: MMs01943181
Type: Neutral
Formula: C15H12F3N3O
SMILES:   FC(F)(F)c1cc(Nc2ncnc3oc(C)c(c23)C)ccc1
InChI:   InChI=1/C15H12F3N3O/c1-8-9(2)22-14-12(8)13(19-7-20-14)21-11-5-3-4-10(6-11)15(16,17)18/h3-7H,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=68.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.275 g/mol  logS: -5.95956  SlogP: 4.91354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404488  Sterimol/B1: 2.70589  Sterimol/B2: 3.23316  Sterimol/B3: 3.35737
  Sterimol/B4: 6.81308  Sterimol/L: 14.9482 
 
 Surface and Volume Properties
  Accessible surface: 497.054  Positive charged surface: 247.398  Negative charged surface: 244.355  Volume: 260.375
  Hydrophobic surface: 306.693  Hydrophilic surface: 190.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.