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PUBCHEM-ZINC03224472

 MMsINC code: MMs03008585
Type: Neutral
Formula: C21H15BrF3N3O3
SMILES:   Brc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cc(ccc2)C(F)(F)F)cc1
InChI:   InChI=1/C21H15BrF3N3O3/c22-14-6-8-15(9-7-14)27-18(29)12-31-20(30)17-5-2-10-26-19(17)28-16-4-1-3-13(11-16)21(23,24)25/h1-11H,12H2,(H,26,28)(H,27,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.267 g/mol  logS: -6.58342  SlogP: 5.7135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110479  Sterimol/B1: 2.34168  Sterimol/B2: 3.43483  Sterimol/B3: 5.52911
  Sterimol/B4: 6.07854  Sterimol/L: 22.1101 
 
 Surface and Volume Properties
  Accessible surface: 715.877  Positive charged surface: 324.571  Negative charged surface: 391.306  Volume: 382
  Hydrophobic surface: 516.566  Hydrophilic surface: 199.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.