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CHEMDIV-ZINC06814442

 MMsINC code: MMs01040105
Type: Neutral
Formula: C16H22F3N3
SMILES:   FC(F)(F)c1nc(nc2c1CCCCC2)N1CCC(CC1)C
InChI:   InChI=1/C16H22F3N3/c1-11-7-9-22(10-8-11)15-20-13-6-4-2-3-5-12(13)14(21-15)16(17,18)19/h11H,2-10H2,1H3

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Potential Energy
Epot(MMFF94)=100.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.367 g/mol  logS: -4.89976  SlogP: 4.31204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475905  Sterimol/B1: 2.95375  Sterimol/B2: 3.12471  Sterimol/B3: 3.97038
  Sterimol/B4: 5.75032  Sterimol/L: 15.1507 
 
 Surface and Volume Properties
  Accessible surface: 526.993  Positive charged surface: 353.79  Negative charged surface: 173.203  Volume: 285.75
  Hydrophobic surface: 388.066  Hydrophilic surface: 138.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.