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NCID-ZINC01852077

 MMsINC code: MMs02371714
Type: Neutral
Formula: C12H10F6N6
SMILES:   FC(F)(F)c1nc(nc(c1)C)NNc1nc(cc(n1)C)C(F)(F)F
InChI:   InChI=1/C12H10F6N6/c1-5-3-7(11(13,14)15)21-9(19-5)23-24-10-20-6(2)4-8(22-10)12(16,17)18/h3-4H,1-2H3,(H,19,21,23)(H,20,22,24)

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Potential Energy
Epot(MMFF94)=62.1514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.242 g/mol  logS: -4.57584  SlogP: 3.98304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155473  Sterimol/B1: 2.10698  Sterimol/B2: 2.81349  Sterimol/B3: 2.81559
  Sterimol/B4: 7.69127  Sterimol/L: 14.9462 
 
 Surface and Volume Properties
  Accessible surface: 552.067  Positive charged surface: 238.354  Negative charged surface: 313.713  Volume: 262.75
  Hydrophobic surface: 243.246  Hydrophilic surface: 308.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.