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APOLLO-ZINC01023366

 MMsINC code: MMs00048960
Type: Neutral
Formula: C5H4F3N3
SMILES:   FC(F)(F)c1nc(ncc1)N
InChI:   InChI=1/C5H4F3N3/c6-5(7,8)3-1-2-10-4(9)11-3/h1-2H,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.4966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.102 g/mol  logS: -1.81983  SlogP: 1.3891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433419  Sterimol/B1: 2.15649  Sterimol/B2: 2.81394  Sterimol/B3: 3.20461
  Sterimol/B4: 4.84559  Sterimol/L: 9.4162 
 
 Surface and Volume Properties
  Accessible surface: 298.805  Positive charged surface: 147.421  Negative charged surface: 151.384  Volume: 118.75
  Hydrophobic surface: 84.9482  Hydrophilic surface: 213.8568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.