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PUBCHEM-ZINC04100728

 MMsINC code: MMs03091583
Type: Neutral
Formula: C13H11BrN2O
SMILES:   Brc1cc(ccc1N=Nc1ccc(O)cc1)C
InChI:   InChI=1/C13H11BrN2O/c1-9-2-7-13(12(14)8-9)16-15-10-3-5-11(17)6-4-10/h2-8,17H,1H3/b16-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.148 g/mol  logS: -4.48004  SlogP: 4.87852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00509685  Sterimol/B1: 2.08867  Sterimol/B2: 2.50675  Sterimol/B3: 3.60457
  Sterimol/B4: 5.63025  Sterimol/L: 15.5699 
 
 Surface and Volume Properties
  Accessible surface: 484.222  Positive charged surface: 225.359  Negative charged surface: 258.863  Volume: 239.5
  Hydrophobic surface: 432.952  Hydrophilic surface: 51.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.