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PUBCHEM-ZINC02783794

 MMsINC code: MMs02925286
Type: Neutral
Formula: C16H16F2N4
SMILES:   FC(F)C1n2ncc(c2NC(C1)c1ccc(cc1)CC)C#N
InChI:   InChI=1/C16H16F2N4/c1-2-10-3-5-11(6-4-10)13-7-14(15(17)18)22-16(21-13)12(8-19)9-20-22/h3-6,9,13-15,21H,2,7H2,1H3/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=98.6389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.328 g/mol  logS: -3.80934  SlogP: 4.29115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711983  Sterimol/B1: 2.57557  Sterimol/B2: 3.94946  Sterimol/B3: 5.50359
  Sterimol/B4: 5.68511  Sterimol/L: 15.4028 
 
 Surface and Volume Properties
  Accessible surface: 529.605  Positive charged surface: 314.987  Negative charged surface: 214.618  Volume: 279.375
  Hydrophobic surface: 343.486  Hydrophilic surface: 186.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.