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NCID-ZINC01687716

MMsINC code: MMs02320413

Type: Neutral
Formula: C4H8N+
SMILES:   [NH2+](CC#C)C
InChI:   InChI=1/C4H7N/c1-3-4-5-2/h1,5H,4H2,2H3/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-4.23386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 70.115 g/mol  logS: -0.25174  SlogP: -1.18719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973232  Sterimol/B1: 2.38731  Sterimol/B2: 2.38743  Sterimol/B3: 2.42242
  Sterimol/B4: 2.89872  Sterimol/L: 9.39149 
 
 Surface and Volume Properties
  Accessible surface: 261.854  Positive charged surface: 184.707  Negative charged surface: 77.1465  Volume: 90.125
  Hydrophobic surface: 175.936  Hydrophilic surface: 85.918
 
 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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Ions/Tautomers related molecules


MMs02320414
NCID-ZINC01687716