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PUBCHEM-ZINC06753486

 MMsINC code: MMs03850536
Type: Neutral
Formula: C10H11F3N4
SMILES:   FC(F)(F)c1cc(ccc1)/C(=N/N=C(N)N)/C
InChI:   InChI=1/C10H11F3N4/c1-6(16-17-9(14)15)7-3-2-4-8(5-7)10(11,12)13/h2-5H,1H3,(H4,14,15,17)/b16-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.22 g/mol  logS: -3.28093  SlogP: 2.0143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638432  Sterimol/B1: 2.025  Sterimol/B2: 2.60091  Sterimol/B3: 3.9976
  Sterimol/B4: 7.15047  Sterimol/L: 12.9994 
 
 Surface and Volume Properties
  Accessible surface: 438.617  Positive charged surface: 234.214  Negative charged surface: 204.403  Volume: 205.375
  Hydrophobic surface: 185.956  Hydrophilic surface: 252.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.