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NANOSIN-ZINC03179285

 MMsINC code: MMs02202925
Type: Neutral
Formula: C15H6F7N
SMILES:   Fc1c(C(C#N)c2ccccc2)c(F)c(F)c(C(F)(F)F)c1F
InChI:   InChI=1/C15H6F7N/c16-11-9(8(6-23)7-4-2-1-3-5-7)12(17)14(19)10(13(11)18)15(20,21)22/h1-5,8H/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=59.2206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.206 g/mol  logS: -5.67621  SlogP: 5.22878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124395  Sterimol/B1: 2.81273  Sterimol/B2: 3.42312  Sterimol/B3: 4.12773
  Sterimol/B4: 6.74369  Sterimol/L: 12.7677 
 
 Surface and Volume Properties
  Accessible surface: 462.011  Positive charged surface: 165.473  Negative charged surface: 296.537  Volume: 241.625
  Hydrophobic surface: 306.429  Hydrophilic surface: 155.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.