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PUBCHEM-ZINC05387720

 MMsINC code: MMs03255420
Type: Neutral
Formula: C19H12F3N3O2
SMILES:   FC(F)(F)c1[nH]nc(c1-c1nc2c(cc1)cccc2)-c1ccc(O)cc1O
InChI:   InChI=1/C19H12F3N3O2/c20-19(21,22)18-16(14-8-5-10-3-1-2-4-13(10)23-14)17(24-25-18)12-7-6-11(26)9-15(12)27/h1-9,26-27H,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.318 g/mol  logS: -5.68539  SlogP: 5.0334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12047  Sterimol/B1: 3.69559  Sterimol/B2: 4.10722  Sterimol/B3: 4.76173
  Sterimol/B4: 8.3632  Sterimol/L: 13.4933 
 
 Surface and Volume Properties
  Accessible surface: 548.935  Positive charged surface: 272.798  Negative charged surface: 272.369  Volume: 309.5
  Hydrophobic surface: 305.025  Hydrophilic surface: 243.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.