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NCID-ZINC04404309

 MMsINC code: MMs02385130
Type: Neutral
Formula: C8H18N4
SMILES:   N(C(C)C)C(=N)C(NC(C)C)=N
InChI:   InChI=1/C8H18N4/c1-5(2)11-7(9)8(10)12-6(3)4/h5-6H,1-4H3,(H2,9,11)(H2,10,12)

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Potential Energy
Epot(MMFF94)=22.4529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.26 g/mol  logS: -1.64604  SlogP: 0.93694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928892  Sterimol/B1: 3.12174  Sterimol/B2: 3.1909  Sterimol/B3: 3.51173
  Sterimol/B4: 3.85533  Sterimol/L: 13.2502 
 
 Surface and Volume Properties
  Accessible surface: 410.68  Positive charged surface: 287.546  Negative charged surface: 123.134  Volume: 188.75
  Hydrophobic surface: 226.684  Hydrophilic surface: 183.996
 
 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


MMs02385131
NCID-ZINC04404309