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PUBCHEM-ZINC04822210

MMsINC code: MMs03175106

Type: Neutral
Formula: C13H8Br2FNO2
SMILES:   Brc1cc(NC(=O)c2ccccc2F)cc(Br)c1O
InChI:   InChI=1/C13H8Br2FNO2/c14-9-5-7(6-10(15)12(9)18)17-13(19)8-3-1-2-4-11(8)16/h1-6,18H,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.5161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.018 g/mol  logS: -5.46868  SlogP: 4.3086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158279  Sterimol/B1: 2.47175  Sterimol/B2: 3.41243  Sterimol/B3: 3.47889
  Sterimol/B4: 6.31802  Sterimol/L: 14.8461 
 
 Surface and Volume Properties
  Accessible surface: 506.011  Positive charged surface: 176.558  Negative charged surface: 329.453  Volume: 264
  Hydrophobic surface: 438.929  Hydrophilic surface: 67.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.