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NCID-ZINC01558269

 MMsINC code: MMs02221298
Type: Neutral
Formula: C6H6F3N3O
SMILES:   FC(F)(F)C(O)Nc1ncccn1
InChI:   InChI=1/C6H6F3N3O/c7-6(8,9)4(13)12-5-10-2-1-3-11-5/h1-4,13H,(H,10,11,12)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.128 g/mol  logS: -1.44712  SlogP: 1.1891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875202  Sterimol/B1: 3.35657  Sterimol/B2: 3.3677  Sterimol/B3: 3.52729
  Sterimol/B4: 3.60949  Sterimol/L: 11.1844 
 
 Surface and Volume Properties
  Accessible surface: 346.114  Positive charged surface: 189.5  Negative charged surface: 156.614  Volume: 144.375
  Hydrophobic surface: 151.653  Hydrophilic surface: 194.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.