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PUBCHEM-ZINC02510461

 MMsINC code: MMs02890960
Type: Neutral
Formula: C6H10BrN
SMILES:   BrC(CNCC=C)=C
InChI:   InChI=1/C6H10BrN/c1-3-4-8-5-6(2)7/h3,8H,1-2,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.44822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.057 g/mol  logS: -1.50902  SlogP: 1.7795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949595  Sterimol/B1: 3.15213  Sterimol/B2: 3.15587  Sterimol/B3: 3.4691
  Sterimol/B4: 4.1819  Sterimol/L: 11.5231 
 
 Surface and Volume Properties
  Accessible surface: 349.082  Positive charged surface: 169.953  Negative charged surface: 179.129  Volume: 149.625
  Hydrophobic surface: 235.865  Hydrophilic surface: 113.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02890961
PUBCHEM-ZINC02510461