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PUBCHEM-ZINC00082457

 MMsINC code: MMs02632027
Type: Neutral
Formula: C12H20N6
SMILES:   n1c(N(C)C)cc(nc1N(C#N)C)NC(CC)C
InChI:   InChI=1/C12H20N6/c1-6-9(2)14-10-7-11(17(3)4)16-12(15-10)18(5)8-13/h7,9H,6H2,1-5H3,(H,14,15,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.17954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.334 g/mol  logS: -2.4528  SlogP: 1.67028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116008  Sterimol/B1: 2.10399  Sterimol/B2: 5.0985  Sterimol/B3: 5.50223
  Sterimol/B4: 6.24916  Sterimol/L: 13.5196 
 
 Surface and Volume Properties
  Accessible surface: 520.336  Positive charged surface: 416.741  Negative charged surface: 103.595  Volume: 260.625
  Hydrophobic surface: 360.143  Hydrophilic surface: 160.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.