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IBS-ZINC05343372

 MMsINC code: MMs01940567
Type: Neutral
Formula: C18H14F3N3O2
SMILES:   FC(F)(F)c1cc(NC(=O)c2[nH]nc(c2)-c2ccc(cc2O)C)ccc1
InChI:   InChI=1/C18H14F3N3O2/c1-10-5-6-13(16(25)7-10)14-9-15(24-23-14)17(26)22-12-4-2-3-11(8-12)18(19,20)21/h2-9,25H,1H3,(H,22,26)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.323 g/mol  logS: -5.50753  SlogP: 4.67332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149405  Sterimol/B1: 3.19669  Sterimol/B2: 3.2562  Sterimol/B3: 3.85578
  Sterimol/B4: 4.81101  Sterimol/L: 19.7111 
 
 Surface and Volume Properties
  Accessible surface: 587.835  Positive charged surface: 283.399  Negative charged surface: 304.436  Volume: 304
  Hydrophobic surface: 346.817  Hydrophilic surface: 241.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.