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IBS-ZINC05146447

 MMsINC code: MMs01924293
Type: Neutral
Formula: C15H26N6O3
SMILES:   O(CCCNc1nc(N2CC(CC(C2)C)C)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C15H26N6O3/c1-10-7-11(2)9-20(8-10)14-12(21(22)23)13(16)18-15(19-14)17-5-4-6-24-3/h10-11H,4-9H2,1-3H3,(H3,16,17,18,19)/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=61.2696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.412 g/mol  logS: -3.24908  SlogP: 1.8977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068644  Sterimol/B1: 2.34236  Sterimol/B2: 2.47653  Sterimol/B3: 5.98181
  Sterimol/B4: 8.15332  Sterimol/L: 17.9824 
 
 Surface and Volume Properties
  Accessible surface: 620.773  Positive charged surface: 484.56  Negative charged surface: 136.213  Volume: 322.5
  Hydrophobic surface: 390.893  Hydrophilic surface: 229.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.