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CHEMBLOCK-ZINC04772623

 MMsINC code: MMs00578745
Type: Tautomer
Formula: C12H20N4
SMILES:   n1c(cc(nc1N1CCC(CC1)CN)C)C
InChI:   InChI=1/C12H20N4/c1-9-7-10(2)15-12(14-9)16-5-3-11(8-13)4-6-16/h7,11H,3-6,8,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=42.6762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.32 g/mol  logS: -1.76374  SlogP: 1.26854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527947  Sterimol/B1: 2.28243  Sterimol/B2: 2.55943  Sterimol/B3: 3.73375
  Sterimol/B4: 7.28355  Sterimol/L: 13.833 
 
 Surface and Volume Properties
  Accessible surface: 471.855  Positive charged surface: 378.912  Negative charged surface: 92.9426  Volume: 233.25
  Hydrophobic surface: 382.525  Hydrophilic surface: 89.33
 
 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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Parent related molecule:


MMs00578744
CHEMBLOCK-ZINC04772623