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NCID-ZINC01685214

 MMsINC code: MMs02318434
Type: Neutral
Formula: C5H4F3N3
SMILES:   FC(F)(F)c1nc(N)ccn1
InChI:   InChI=1/C5H4F3N3/c6-5(7,8)4-10-2-1-3(9)11-4/h1-2H,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.102 g/mol  logS: -1.20825  SlogP: 1.3891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413903  Sterimol/B1: 2.43038  Sterimol/B2: 2.7687  Sterimol/B3: 3.43265
  Sterimol/B4: 4.54996  Sterimol/L: 9.28912 
 
 Surface and Volume Properties
  Accessible surface: 301.146  Positive charged surface: 147.148  Negative charged surface: 153.997  Volume: 118.5
  Hydrophobic surface: 84.1225  Hydrophilic surface: 217.0235
 
 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.