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IFLAB-ZINC05255811

 MMsINC code: MMs02085585
Type: Neutral
Formula: C13H26N6O
SMILES:   OCC(Nc1nc(nc(n1)NC(C)C)NC(C)C)CC
InChI:   InChI=1/C13H26N6O/c1-6-10(7-20)16-13-18-11(14-8(2)3)17-12(19-13)15-9(4)5/h8-10,20H,6-7H2,1-5H3,(H3,14,15,16,17,18,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=-49.9904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.392 g/mol  logS: -3.28008  SlogP: 1.695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111289  Sterimol/B1: 2.4572  Sterimol/B2: 5.01664  Sterimol/B3: 5.09453
  Sterimol/B4: 6.53367  Sterimol/L: 14.2055 
 
 Surface and Volume Properties
  Accessible surface: 563.463  Positive charged surface: 440.973  Negative charged surface: 122.49  Volume: 294.5
  Hydrophobic surface: 339.776  Hydrophilic surface: 223.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.