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MAYBRIDGE-ZINC01028719

MMsINC code: MMs02149075

Type: Neutral
Formula: C17H10F5N3O2
SMILES:   Fc1cc(F)ccc1C(=O)NCc1onc(n1)-c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C17H10F5N3O2/c18-11-5-6-12(13(19)7-11)16(26)23-8-14-24-15(25-27-14)9-1-3-10(4-2-9)17(20,21)22/h1-7H,8H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.7906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.276 g/mol  logS: -6.74427  SlogP: 4.5415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463686  Sterimol/B1: 2.45752  Sterimol/B2: 4.12056  Sterimol/B3: 4.94682
  Sterimol/B4: 4.98842  Sterimol/L: 18.8111 
 
 Surface and Volume Properties
  Accessible surface: 579.736  Positive charged surface: 230.142  Negative charged surface: 349.594  Volume: 295.25
  Hydrophobic surface: 380.344  Hydrophilic surface: 199.392
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.