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CHEMBRIDGE-ZINC01234854

 MMsINC code: MMs00693416
Type: Neutral
Formula: C16H16BrN3O4
SMILES:   Brc1cc(cnc1)C(=O)N\N=C\c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C16H16BrN3O4/c1-22-13-4-10(5-14(23-2)15(13)24-3)7-19-20-16(21)11-6-12(17)9-18-8-11/h4-9H,1-3H3,(H,20,21)/b19-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.225 g/mol  logS: -3.52154  SlogP: 2.6338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123894  Sterimol/B1: 2.10979  Sterimol/B2: 2.49725  Sterimol/B3: 3.11067
  Sterimol/B4: 9.34132  Sterimol/L: 19.1817 
 
 Surface and Volume Properties
  Accessible surface: 634.6  Positive charged surface: 436.003  Negative charged surface: 198.597  Volume: 321.375
  Hydrophobic surface: 523.671  Hydrophilic surface: 110.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.