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PUBCHEM-ZINC05714776

 MMsINC code: MMs03356422
Type: Neutral
Formula: C12H8Br2N2O
SMILES:   Brc1cc(N=Nc2ccc(Br)cc2)c(O)cc1
InChI:   InChI=1/C12H8Br2N2O/c13-8-1-4-10(5-2-8)15-16-11-7-9(14)3-6-12(11)17/h1-7,17H/b16-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.017 g/mol  logS: -5.09651  SlogP: 5.3326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0020821  Sterimol/B1: 2.19724  Sterimol/B2: 2.23579  Sterimol/B3: 3.97092
  Sterimol/B4: 5.65844  Sterimol/L: 15.5448 
 
 Surface and Volume Properties
  Accessible surface: 500.816  Positive charged surface: 176.388  Negative charged surface: 324.428  Volume: 250.125
  Hydrophobic surface: 453.704  Hydrophilic surface: 47.112
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.