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IBS-ZINC00506887

 MMsINC code: MMs01742623
Type: Neutral
Formula: C12H9Br2NO
SMILES:   Brc1[nH+]c(Br)c([O-])cc1Cc1ccccc1
InChI:   InChI=1/C12H9Br2NO/c13-11-9(7-10(16)12(14)15-11)6-8-4-2-1-3-5-8/h1-5,7,16H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.018 g/mol  logS: -4.60708  SlogP: 3.76027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155454  Sterimol/B1: 3.05127  Sterimol/B2: 4.35187  Sterimol/B3: 4.67682
  Sterimol/B4: 5.00289  Sterimol/L: 13.0121 
 
 Surface and Volume Properties
  Accessible surface: 451.849  Positive charged surface: 148.23  Negative charged surface: 303.618  Volume: 239.75
  Hydrophobic surface: 396.48  Hydrophilic surface: 55.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 1
  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.