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PUBCHEM-ZINC06555603

 MMsINC code: MMs03793781
Type: Neutral
Formula: C16H14F3N3O
SMILES:   FC(F)(F)Oc1ccc(cc1)-c1c(C)c(nc(N)c1C#N)CC
InChI:   InChI=1/C16H14F3N3O/c1-3-13-9(2)14(12(8-20)15(21)22-13)10-4-6-11(7-5-10)23-16(17,18)19/h4-7H,3H2,1-2H3,(H2,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.302 g/mol  logS: -4.80115  SlogP: 4.39177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822588  Sterimol/B1: 2.32202  Sterimol/B2: 2.60085  Sterimol/B3: 4.20383
  Sterimol/B4: 8.01963  Sterimol/L: 14.6288 
 
 Surface and Volume Properties
  Accessible surface: 526.451  Positive charged surface: 268.174  Negative charged surface: 257.004  Volume: 278.625
  Hydrophobic surface: 253.379  Hydrophilic surface: 273.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.