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ENAMINE-ZINC00362430

 MMsINC code: MMs01228971
Type: Neutral
Formula: C13H11BrN2O
SMILES:   Brc1cc(cnc1)C(=O)NCc1ccccc1
InChI:   InChI=1/C13H11BrN2O/c14-12-6-11(8-15-9-12)13(17)16-7-10-4-2-1-3-5-10/h1-6,8-9H,7H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.148 g/mol  logS: -3.13116  SlogP: 3.0405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743937  Sterimol/B1: 2.94886  Sterimol/B2: 3.61704  Sterimol/B3: 3.62045
  Sterimol/B4: 4.94419  Sterimol/L: 15.8444 
 
 Surface and Volume Properties
  Accessible surface: 485.162  Positive charged surface: 245.332  Negative charged surface: 239.83  Volume: 241.875
  Hydrophobic surface: 422.032  Hydrophilic surface: 63.13
 
 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.