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ASINEX-ZINC00380937

 MMsINC code: MMs00127451
Type: Neutral
Formula: C11H19N7
SMILES:   n1c(nc(nc1N(C)C)NC(CC)C)N(C#N)C
InChI:   InChI=1/C11H19N7/c1-6-8(2)13-9-14-10(17(3)4)16-11(15-9)18(5)7-12/h8H,6H2,1-5H3,(H,13,14,15,16)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-62.8606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.322 g/mol  logS: -3.19622  SlogP: 1.06528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108984  Sterimol/B1: 2.12577  Sterimol/B2: 3.358  Sterimol/B3: 5.47888
  Sterimol/B4: 7.48182  Sterimol/L: 12.9483 
 
 Surface and Volume Properties
  Accessible surface: 512.561  Positive charged surface: 413.844  Negative charged surface: 98.7171  Volume: 255
  Hydrophobic surface: 349.924  Hydrophilic surface: 162.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.