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PUBCHEM-ZINC05961005

 MMsINC code: MMs03462162
Type: Neutral
Formula: C17H14BrN3O
SMILES:   Brc1c2c(ccc1)c(ccc2)C(=O)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C17H14BrN3O/c1-10-9-11(2)20-17(19-10)21-16(22)14-7-3-6-13-12(14)5-4-8-15(13)18/h3-9H,1-2H3,(H,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.223 g/mol  logS: -6.45452  SlogP: 4.26144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00637682  Sterimol/B1: 2.06141  Sterimol/B2: 2.52989  Sterimol/B3: 2.81252
  Sterimol/B4: 8.00636  Sterimol/L: 16.9806 
 
 Surface and Volume Properties
  Accessible surface: 556.338  Positive charged surface: 280.562  Negative charged surface: 265.824  Volume: 299.625
  Hydrophobic surface: 496.265  Hydrophilic surface: 60.073
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.