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NCID-ZINC05181565

 MMsINC code: MMs02446529
Type: Tautomer
Formula: C7H17N5
SMILES:   N(CCC(C)C)C(NC(N)=N)=N
InChI:   InChI=1/C7H17N5/c1-5(2)3-4-11-7(10)12-6(8)9/h5H,3-4H2,1-2H3,(H6,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-31.5488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.248 g/mol  logS: -1.89979  SlogP: 0.03994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511731  Sterimol/B1: 2.69888  Sterimol/B2: 3.01832  Sterimol/B3: 3.02944
  Sterimol/B4: 3.76332  Sterimol/L: 13.6152 
 
 Surface and Volume Properties
  Accessible surface: 413.779  Positive charged surface: 312.245  Negative charged surface: 101.534  Volume: 182.25
  Hydrophobic surface: 166.565  Hydrophilic surface: 247.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs02446528
NCID-ZINC05181565