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IBS-ZINC05184606

 MMsINC code: MMs01928193
Type: Neutral
Formula: C15H26N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)N(CC)CC)N1CC(CC(C1)C)C
InChI:   InChI=1/C15H26N6O2/c1-5-19(6-2)15-17-13(16)12(21(22)23)14(18-15)20-8-10(3)7-11(4)9-20/h10-11H,5-9H2,1-4H3,(H2,16,17,18)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=63.2958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.413 g/mol  logS: -3.69004  SlogP: 2.2955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152403  Sterimol/B1: 2.98851  Sterimol/B2: 5.36999  Sterimol/B3: 5.52916
  Sterimol/B4: 5.6148  Sterimol/L: 14.126 
 
 Surface and Volume Properties
  Accessible surface: 564.863  Positive charged surface: 401.505  Negative charged surface: 163.358  Volume: 317.875
  Hydrophobic surface: 324.749  Hydrophilic surface: 240.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.