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MAYBRIDGE-ZINC01026983

 MMsINC code: MMs02148668
Type: Neutral
Formula: C19H13F4N3O2
SMILES:   Fc1ccc(Nc2nc(C(F)(F)F)c(cn2)C(OCc2ccccc2)=O)cc1
InChI:   InChI=1/C19H13F4N3O2/c20-13-6-8-14(9-7-13)25-18-24-10-15(16(26-18)19(21,22)23)17(27)28-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.324 g/mol  logS: -6.16388  SlogP: 5.313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611915  Sterimol/B1: 2.86676  Sterimol/B2: 3.33876  Sterimol/B3: 4.19905
  Sterimol/B4: 8.84157  Sterimol/L: 16.5934 
 
 Surface and Volume Properties
  Accessible surface: 620.994  Positive charged surface: 314.379  Negative charged surface: 306.615  Volume: 321.625
  Hydrophobic surface: 451.257  Hydrophilic surface: 169.737
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.