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IFLAB-ZINC02692931

 MMsINC code: MMs01994201
Type: Tautomer
Formula: C22H18F3N3
SMILES:   FC(F)(F)c1ccc(cc1)C(Nc1ncccc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C22H18F3N3/c1-14-20(17-6-2-3-7-18(17)27-14)21(28-19-8-4-5-13-26-19)15-9-11-16(12-10-15)22(23,24)25/h2-13,21,27H,1H3,(H,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.401 g/mol  logS: -5.4301  SlogP: 6.49862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.357043  Sterimol/B1: 2.2433  Sterimol/B2: 4.70171  Sterimol/B3: 6.81966
  Sterimol/B4: 7.78321  Sterimol/L: 14.8561 
 
 Surface and Volume Properties
  Accessible surface: 604.143  Positive charged surface: 297.104  Negative charged surface: 305.009  Volume: 346.875
  Hydrophobic surface: 448.966  Hydrophilic surface: 155.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01994200
IFLAB-ZINC02692931