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MAYBRIDGE-ZINC00147807

 MMsINC code: MMs02141040
Type: Neutral
Formula: C13H11BrN2O
SMILES:   Brc1cc(cnc1NC(=O)c1ccccc1)C
InChI:   InChI=1/C13H11BrN2O/c1-9-7-11(14)12(15-8-9)16-13(17)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.148 g/mol  logS: -3.65885  SlogP: 3.40482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00393074  Sterimol/B1: 2.17189  Sterimol/B2: 2.51219  Sterimol/B3: 3.43369
  Sterimol/B4: 5.77074  Sterimol/L: 15.1501 
 
 Surface and Volume Properties
  Accessible surface: 470.263  Positive charged surface: 233.79  Negative charged surface: 236.473  Volume: 239
  Hydrophobic surface: 423.193  Hydrophilic surface: 47.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.