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ACROSORGANICS-ZINC01586651

MMsINC code: MMs00009563

Type: Neutral
Formula: C4H8N2
SMILES:   N(CCC#N)C
InChI:   InChI=1/C4H8N2/c1-6-4-2-3-5/h6H,2,4H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=2.39641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.122 g/mol  logS: 0.38323  SlogP: 0.119484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965077  Sterimol/B1: 2.55046  Sterimol/B2: 2.58963  Sterimol/B3: 2.77343
  Sterimol/B4: 3.0016  Sterimol/L: 10.0494 
 
 Surface and Volume Properties
  Accessible surface: 270.689  Positive charged surface: 213.182  Negative charged surface: 57.5066  Volume: 98.5
  Hydrophobic surface: 162.751  Hydrophilic surface: 107.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00009564
ACROSORGANICS-ZINC01586651