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CHEMBLOCK-ZINC04343165

 MMsINC code: MMs00547843
Type: Neutral
Formula: C8H6F3N3
SMILES:   FC(F)(F)c1[nH]c2c(n1)c(N)ccc2
InChI:   InChI=1/C8H6F3N3/c9-8(10,11)7-13-5-3-1-2-4(12)6(5)14-7/h1-3H,12H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=49.8802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.151 g/mol  logS: -2.41383  SlogP: 2.4754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221071  Sterimol/B1: 2.43054  Sterimol/B2: 2.76844  Sterimol/B3: 3.03806
  Sterimol/B4: 5.58073  Sterimol/L: 10.6364 
 
 Surface and Volume Properties
  Accessible surface: 358.798  Positive charged surface: 165.289  Negative charged surface: 193.509  Volume: 154.875
  Hydrophobic surface: 146.84  Hydrophilic surface: 211.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00547844
CHEMBLOCK-ZINC04343165