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PUBCHEM-ZINC05557027

 MMsINC code: MMs03306005
Type: Neutral
Formula: C17H14BrN3O2
SMILES:   Brc1ccc(cc1)C(=O)N=Nc1c2cc(ccc2[nH]c1O)CC
InChI:   InChI=1/C17H14BrN3O2/c1-2-10-3-8-14-13(9-10)15(17(23)19-14)20-21-16(22)11-4-6-12(18)7-5-11/h3-9,19,23H,2H2,1H3/b21-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.222 g/mol  logS: -5.92777  SlogP: 5.12247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136033  Sterimol/B1: 2.044  Sterimol/B2: 2.355  Sterimol/B3: 3.43668
  Sterimol/B4: 6.96495  Sterimol/L: 18.426 
 
 Surface and Volume Properties
  Accessible surface: 593.814  Positive charged surface: 274.684  Negative charged surface: 312.642  Volume: 306.625
  Hydrophobic surface: 462.732  Hydrophilic surface: 131.082
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.