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ALFAAESAR-ZINC05240478

 MMsINC code: MMs00025845
Type: Neutral
Formula: C6H5F4N3
SMILES:   Fc1c(cc(nc1N)N)C(F)(F)F
InChI:   InChI=1/C6H5F4N3/c7-4-2(6(8,9)10)1-3(11)13-5(4)12/h1H,(H4,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.119 g/mol  logS: -1.54255  SlogP: 1.7154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391217  Sterimol/B1: 2.6381  Sterimol/B2: 2.63905  Sterimol/B3: 3.17382
  Sterimol/B4: 5.81324  Sterimol/L: 8.78408 
 
 Surface and Volume Properties
  Accessible surface: 326.923  Positive charged surface: 154.349  Negative charged surface: 172.575  Volume: 138.125
  Hydrophobic surface: 62.3666  Hydrophilic surface: 264.5564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs00025846
ALFAAESAR-ZINC05240478