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PUBCHEM-ZINC05178765

MMsINC code: MMs03221002

Type: Neutral
Formula: C2H6N4
SMILES:   [N+](=NCCN)=[N-]
InChI:   InChI=1/C2H6N4/c3-1-2-5-6-4/h1-3H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=13.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.098 g/mol  logS: 0.55198  SlogP: 0.2554  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138238  Sterimol/B1: 2.29822  Sterimol/B2: 2.76965  Sterimol/B3: 2.90643
  Sterimol/B4: 3.16358  Sterimol/L: 9.42343 
 
 Surface and Volume Properties
  Accessible surface: 254.297  Positive charged surface: 158.112  Negative charged surface: 96.1847  Volume: 82.375
  Hydrophobic surface: 93.0958  Hydrophilic surface: 161.2012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03221003
PUBCHEM-ZINC05178765