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ALFAAESAR-ZINC01532501

MMsINC code: MMs00021269

Type: Tautomer
Formula: C4H10N+
SMILES:   [NH3+]CCC=C
InChI:   InChI=1/C4H9N/c1-2-3-4-5/h2H,1,3-5H2/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=8.98715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 72.131 g/mol  logS: 0.05089  SlogP: -0.1956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125749  Sterimol/B1: 2.5527  Sterimol/B2: 2.71013  Sterimol/B3: 3.2602
  Sterimol/B4: 3.28118  Sterimol/L: 9.26407 
 
 Surface and Volume Properties
  Accessible surface: 265.514  Positive charged surface: 210.097  Negative charged surface: 55.4175  Volume: 94.25
  Hydrophobic surface: 134.257  Hydrophilic surface: 131.257
 
 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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MMs00021268
ALFAAESAR-ZINC01532501