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IFLAB-ZINC05255812

 MMsINC code: MMs02085586
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-/m1/s1

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Potential Energy
Epot(MMFF94)=-50.1493 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: 0.115566  Sterimol/B1: 2.48745  Sterimol/B2: 5.15088  Sterimol/B3: 5.28821
  Sterimol/B4: 6.46675  Sterimol/L: 14.2861 
 
 Surface and Volume Properties
  Accessible surface: 562.187  Positive charged surface: 437.299  Negative charged surface: 124.888  Volume: 292.75
  Hydrophobic surface: 337.809  Hydrophilic surface: 224.378
 
 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.