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PUBCHEM-ZINC03469930

 MMsINC code: MMs03014866
Type: Neutral
Formula: C14H11F3N4O
SMILES:   FC(F)(F)c1nc(nc(Oc2ccc(cc2)C#N)c1)N(C)C
InChI:   InChI=1/C14H11F3N4O/c1-21(2)13-19-11(14(15,16)17)7-12(20-13)22-10-5-3-9(8-18)4-6-10/h3-7H,1-2H3

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Potential Energy
Epot(MMFF94)=50.7178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.263 g/mol  logS: -4.47126  SlogP: 3.53688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863643  Sterimol/B1: 2.53929  Sterimol/B2: 3.25596  Sterimol/B3: 3.88793
  Sterimol/B4: 7.41793  Sterimol/L: 15.1458 
 
 Surface and Volume Properties
  Accessible surface: 515.541  Positive charged surface: 290.928  Negative charged surface: 224.613  Volume: 262.375
  Hydrophobic surface: 313.186  Hydrophilic surface: 202.355
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.