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NCID-ZINC01685343

 MMsINC code: MMs02318529
Type: Neutral
Formula: C6H6F3N3
SMILES:   FC(F)(F)c1nc(cc(n1)N)C
InChI:   InChI=1/C6H6F3N3/c1-3-2-4(10)12-5(11-3)6(7,8)9/h2H,1H3,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.129 g/mol  logS: -1.52164  SlogP: 1.69752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058644  Sterimol/B1: 2.40561  Sterimol/B2: 2.42924  Sterimol/B3: 2.77018
  Sterimol/B4: 6.47324  Sterimol/L: 9.57958 
 
 Surface and Volume Properties
  Accessible surface: 336.757  Positive charged surface: 162.024  Negative charged surface: 174.732  Volume: 134.75
  Hydrophobic surface: 121.629  Hydrophilic surface: 215.128
 
 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.