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IBS-ZINC02200953

 MMsINC code: MMs01800541
Type: Neutral
Formula: C25H19BrF3N3O3
SMILES:   Brc1ccc(cc1)COc1cc(O)c(cc1)-c1nc(nc(C(F)(F)F)c1-c1ccccc1OC)N
InChI:   InChI=1/C25H19BrF3N3O3/c1-34-20-5-3-2-4-18(20)21-22(31-24(30)32-23(21)25(27,28)29)17-11-10-16(12-19(17)33)35-13-14-6-8-15(26)9-7-14/h2-12,33H,13H2,1H3,(H2,30,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.343 g/mol  logS: -9.23849  SlogP: 7.0452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109915  Sterimol/B1: 2.40807  Sterimol/B2: 3.64254  Sterimol/B3: 7.28295
  Sterimol/B4: 8.50095  Sterimol/L: 20.285 
 
 Surface and Volume Properties
  Accessible surface: 746.7  Positive charged surface: 391.867  Negative charged surface: 352.885  Volume: 437.25
  Hydrophobic surface: 515.744  Hydrophilic surface: 230.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.