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PUBCHEM-ZINC05714793

 MMsINC code: MMs03356433
Type: Neutral
Formula: C12H9BrN2O2
SMILES:   Brc1cc(N=Nc2ccc(O)cc2)c(O)cc1
InChI:   InChI=1/C12H9BrN2O2/c13-8-1-6-12(17)11(7-8)15-14-9-2-4-10(16)5-3-9/h1-7,16-17H/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.12 g/mol  logS: -3.64417  SlogP: 4.2757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00381518  Sterimol/B1: 2.22648  Sterimol/B2: 2.31898  Sterimol/B3: 3.90861
  Sterimol/B4: 5.70093  Sterimol/L: 14.6413 
 
 Surface and Volume Properties
  Accessible surface: 475.646  Positive charged surface: 217.504  Negative charged surface: 258.142  Volume: 229.125
  Hydrophobic surface: 376.955  Hydrophilic surface: 98.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.