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PUBCHEM-ZINC05178611

 MMsINC code: MMs03220923
Type: Neutral
Formula: C16H36N6
SMILES:   N(CCCCCCCCCCCCCCN=C(N)N)=C(N)N
InChI:   InChI=1/C16H36N6/c17-15(18)21-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-16(19)20/h1-14H2,(H4,17,18,21)(H4,19,20,22)

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Potential Energy
Epot(MMFF94)=-45.0156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.506 g/mol  logS: -5.16046  SlogP: 2.2144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185454  Sterimol/B1: 2.37583  Sterimol/B2: 2.56548  Sterimol/B3: 3.46916
  Sterimol/B4: 4.13024  Sterimol/L: 26.3166 
 
 Surface and Volume Properties
  Accessible surface: 721.007  Positive charged surface: 610.23  Negative charged surface: 110.777  Volume: 351.125
  Hydrophobic surface: 429.039  Hydrophilic surface: 291.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03220924
PUBCHEM-ZINC05178611