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PUBCHEM-ZINC05112681

MMsINC code: MMs03201106

Type: Neutral
Formula: C4H8N2
SMILES:   NCC#CCN
InChI:   InChI=1/C4H8N2/c5-3-1-2-4-6/h3-6H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-6.71858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.122 g/mol  logS: 0.0985  SlogP: -1.09279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500544  Sterimol/B1: 2.37489  Sterimol/B2: 2.5428  Sterimol/B3: 2.9322
  Sterimol/B4: 3.34392  Sterimol/L: 9.83061 
 
 Surface and Volume Properties
  Accessible surface: 286.764  Positive charged surface: 216.379  Negative charged surface: 70.3849  Volume: 96.875
  Hydrophobic surface: 86.5855  Hydrophilic surface: 200.1785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03201107
PUBCHEM-ZINC05112681