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ASINEX-ZINC00281170

 MMsINC code: MMs00107272
Type: Tautomer
Formula: C10H8F4N2
SMILES:   FC(C(F)(F)F)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C10H8F4N2/c1-5-2-3-6-7(4-5)16-9(15-6)8(11)10(12,13)14/h2-4,8H,1H3,(H,15,16)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.18 g/mol  logS: -3.49056  SlogP: 3.95962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441447  Sterimol/B1: 2.62937  Sterimol/B2: 3.28498  Sterimol/B3: 3.31262
  Sterimol/B4: 5.29552  Sterimol/L: 12.9112 
 
 Surface and Volume Properties
  Accessible surface: 403.848  Positive charged surface: 174.381  Negative charged surface: 229.467  Volume: 181.625
  Hydrophobic surface: 225.676  Hydrophilic surface: 178.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00107271
ASINEX-ZINC00281170