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ALFAAESAR-ZINC01532501

MMsINC code: MMs00021268

Type: Neutral
Formula: C4H9N
SMILES:   NCCC=C
InChI:   InChI=1/C4H9N/c1-2-3-4-5/h2H,1,3-5H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=5.97341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 71.123 g/mol  logS: 0.0265  SlogP: 0.5212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121811  Sterimol/B1: 2.56372  Sterimol/B2: 2.68563  Sterimol/B3: 2.9908
  Sterimol/B4: 3.11028  Sterimol/L: 9.19737 
 
 Surface and Volume Properties
  Accessible surface: 259.501  Positive charged surface: 187.398  Negative charged surface: 72.1031  Volume: 90.5
  Hydrophobic surface: 140.602  Hydrophilic surface: 118.899
 
 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


MMs00021269
ALFAAESAR-ZINC01532501