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PUBCHEM-ZINC00896065

MMsINC code: MMs02741707

Type: Neutral
Formula: C5H9N
SMILES:   N=1CCCCC=1
InChI:   InChI=1/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=9.86334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 83.134 g/mol  logS: -0.15216  SlogP: 1.2411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261483  Sterimol/B1: 2.51741  Sterimol/B2: 2.56437  Sterimol/B3: 3.26775
  Sterimol/B4: 4.62717  Sterimol/L: 7.41805 
 
 Surface and Volume Properties
  Accessible surface: 253.944  Positive charged surface: 210.933  Negative charged surface: 43.0104  Volume: 97.25
  Hydrophobic surface: 214.582  Hydrophilic surface: 39.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.