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NCID-ZINC01561855

 MMsINC code: MMs02223954
Type: Tautomer
Formula: C8H20N6
SMILES:   N(CCCCCCNC(N)=N)C(N)=N
InChI:   InChI=1/C8H20N6/c9-7(10)13-5-3-1-2-4-6-14-8(11)12/h1-6H2,(H4,9,10,13)(H4,11,12,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-74.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.29 g/mol  logS: -1.0387  SlogP: -0.48706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160575  Sterimol/B1: 2.37419  Sterimol/B2: 2.37657  Sterimol/B3: 3.07964
  Sterimol/B4: 3.39578  Sterimol/L: 16.9601 
 
 Surface and Volume Properties
  Accessible surface: 461.329  Positive charged surface: 367.381  Negative charged surface: 93.9474  Volume: 213.75
  Hydrophobic surface: 175  Hydrophilic surface: 286.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02223953
NCID-ZINC01561855