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IBS-ZINC02223519

 MMsINC code: MMs01807808
Type: Neutral
Formula: C18H14F3N3O2
SMILES:   FC(F)(F)c1cc(NC(=O)c2n[nH]c(c2)-c2cc(ccc2O)C)ccc1
InChI:   InChI=1/C18H14F3N3O2/c1-10-5-6-16(25)13(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)=97.5172 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: 0.0511321  Sterimol/B1: 2.58969  Sterimol/B2: 3.35331  Sterimol/B3: 5.19887
  Sterimol/B4: 5.5951  Sterimol/L: 18.2907 
 
 Surface and Volume Properties
  Accessible surface: 586.042  Positive charged surface: 289.95  Negative charged surface: 296.091  Volume: 306.75
  Hydrophobic surface: 339.958  Hydrophilic surface: 246.084
 
 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.