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PUBCHEM-ZINC05852381

 MMsINC code: MMs03417552
Type: Neutral
Formula: C8H10BrN
SMILES:   BrC1N(C=CC=C1)CC=C
InChI:   InChI=1/C8H10BrN/c1-2-6-10-7-4-3-5-8(10)9/h2-5,7-8H,1,6H2/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.079 g/mol  logS: -1.88615  SlogP: 2.6988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273225  Sterimol/B1: 2.4493  Sterimol/B2: 3.47714  Sterimol/B3: 4.15082
  Sterimol/B4: 5.41633  Sterimol/L: 9.62887 
 
 Surface and Volume Properties
  Accessible surface: 363.856  Positive charged surface: 183.226  Negative charged surface: 180.63  Volume: 170.875
  Hydrophobic surface: 217.298  Hydrophilic surface: 146.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.