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CHEMBRIDGE-ZINC00352068

MMsINC code: MMs00609102

Type: Tautomer
Formula: C15H12F3N3
SMILES:   FC(F)(F)c1cc(Nc2nc3c(n2C)cccc3)ccc1
InChI:   InChI=1/C15H12F3N3/c1-21-13-8-3-2-7-12(13)20-14(21)19-11-6-4-5-10(9-11)15(16,17)18/h2-9H,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.5216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.276 g/mol  logS: -4.9772  SlogP: 5.0064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395929  Sterimol/B1: 2.18917  Sterimol/B2: 3.04823  Sterimol/B3: 3.32317
  Sterimol/B4: 7.39885  Sterimol/L: 13.9635 
 
 Surface and Volume Properties
  Accessible surface: 487.63  Positive charged surface: 246.127  Negative charged surface: 241.504  Volume: 253.375
  Hydrophobic surface: 354.227  Hydrophilic surface: 133.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1

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Parent related molecule:


MMs00609101
CHEMBRIDGE-ZINC00352068