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NCID-ZINC01592685

MMsINC code: MMs02247138

Type: Tautomer
Formula: C4H11BrN+
SMILES:   BrCCCC[NH3+]
InChI:   InChI=1/C4H10BrN/c5-3-1-2-4-6/h1-4,6H2/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=1.65207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.043 g/mol  logS: -0.75458  SlogP: 0.4034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101586  Sterimol/B1: 2.20274  Sterimol/B2: 2.37937  Sterimol/B3: 2.37958
  Sterimol/B4: 3.16172  Sterimol/L: 10.8974 
 
 Surface and Volume Properties
  Accessible surface: 314.434  Positive charged surface: 211.788  Negative charged surface: 102.646  Volume: 125.625
  Hydrophobic surface: 138.237  Hydrophilic surface: 176.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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MMs02247137
NCID-ZINC01592685