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PUBCHEM-ZINC00641855

 MMsINC code: MMs02718567
Type: Neutral
Formula: C13H8Br2F2N2O
SMILES:   Brc1cc(NC(=O)Nc2cc(F)ccc2F)ccc1Br
InChI:   InChI=1/C13H8Br2F2N2O/c14-9-3-2-8(6-10(9)15)18-13(20)19-12-5-7(16)1-4-11(12)17/h1-6H,(H2,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.024 g/mol  logS: -6.02279  SlogP: 5.1338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393809  Sterimol/B1: 2.14114  Sterimol/B2: 3.51314  Sterimol/B3: 4.3695
  Sterimol/B4: 4.42539  Sterimol/L: 15.781 
 
 Surface and Volume Properties
  Accessible surface: 516.455  Positive charged surface: 183.881  Negative charged surface: 332.574  Volume: 268.125
  Hydrophobic surface: 461.088  Hydrophilic surface: 55.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.