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NCID-ZINC01761933

 MMsINC code: MMs02367849
Type: Neutral
Formula: C6H3F3N4
SMILES:   FC(F)(F)c1[nH]c2nccnc2n1
InChI:   InChI=1/C6H3F3N4/c7-6(8,9)5-12-3-4(13-5)11-2-1-10-3/h1-2H,(H,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.112 g/mol  logS: -2.65079  SlogP: 1.6832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256792  Sterimol/B1: 2.42964  Sterimol/B2: 2.56549  Sterimol/B3: 2.7684
  Sterimol/B4: 3.93832  Sterimol/L: 10.3002 
 
 Surface and Volume Properties
  Accessible surface: 324.238  Positive charged surface: 170.673  Negative charged surface: 153.564  Volume: 132.25
  Hydrophobic surface: 125.012  Hydrophilic surface: 199.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02367850
NCID-ZINC01761933