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NCID-ZINC01687716

MMsINC code: MMs02320414

Type: Tautomer
Formula: C4H7N
SMILES:   N(CC#C)C
InChI:   InChI=1/C4H7N/c1-3-4-5-2/h1,5H,4H2,2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=0.846535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 69.107 g/mol  logS: -0.27613  SlogP: -0.160992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742337  Sterimol/B1: 2.17951  Sterimol/B2: 2.50391  Sterimol/B3: 2.72165
  Sterimol/B4: 3.02827  Sterimol/L: 9.42586 
 
 Surface and Volume Properties
  Accessible surface: 257.514  Positive charged surface: 169.66  Negative charged surface: 87.8546  Volume: 87.375
  Hydrophobic surface: 203.422  Hydrophilic surface: 54.092
 
 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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Parent related molecule:


MMs02320413
NCID-ZINC01687716