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PUBCHEM-ZINC03676712

 MMsINC code: MMs03038928
Type: Neutral
Formula: C11H9BrIN3O2
SMILES:   Ic1c([nH]nc1N)-c1cc2OCCOc2cc1Br
InChI:   InChI=1/C11H9BrIN3O2/c12-6-4-8-7(17-1-2-18-8)3-5(6)10-9(13)11(14)16-15-10/h3-4H,1-2H2,(H3,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.02 g/mol  logS: -4.57975  SlogP: 2.7972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680921  Sterimol/B1: 2.5121  Sterimol/B2: 3.31363  Sterimol/B3: 4.52945
  Sterimol/B4: 5.81092  Sterimol/L: 14.3858 
 
 Surface and Volume Properties
  Accessible surface: 479.405  Positive charged surface: 257.993  Negative charged surface: 221.412  Volume: 254
  Hydrophobic surface: 330.617  Hydrophilic surface: 148.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.