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ASINEX-ZINC04802743

 MMsINC code: MMs00371589
Type: Neutral
Formula: C13H26N6O3
SMILES:   O=C1N(C)C(NC(=O)NC(C)C)C(NC(=O)NC(C)C)N1C
InChI:   InChI=1/C13H26N6O3/c1-7(2)14-11(20)16-9-10(17-12(21)15-8(3)4)19(6)13(22)18(9)5/h7-10H,1-6H3,(H2,14,16,20)(H2,15,17,21)/t9-,10+

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Potential Energy
Epot(MMFF94)=-48.5345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.39 g/mol  logS: -0.63907  SlogP: 0.051  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0805739  Sterimol/B1: 2.12591  Sterimol/B2: 2.83142  Sterimol/B3: 3.74978
  Sterimol/B4: 10.0909  Sterimol/L: 14.5269 
 
 Surface and Volume Properties
  Accessible surface: 605.186  Positive charged surface: 460.948  Negative charged surface: 144.237  Volume: 308.375
  Hydrophobic surface: 392.775  Hydrophilic surface: 212.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.