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IBS-ZINC05158225

 MMsINC code: MMs01925722
Type: Ionized
Formula: C15H26N7O2+
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NC1CCCCC1)N1CC[NH+](CC1)C
InChI:   InChI=1/C15H25N7O2/c1-20-7-9-21(10-8-20)14-12(22(23)24)13(16)18-15(19-14)17-11-5-3-2-4-6-11/h11H,2-10H2,1H3,(H3,16,17,18,19)/p+1

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Potential Energy
Epot(MMFF94)=45.6615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.42 g/mol  logS: -3.24046  SlogP: 0.0463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058844  Sterimol/B1: 2.80898  Sterimol/B2: 3.0917  Sterimol/B3: 4.41333
  Sterimol/B4: 7.03607  Sterimol/L: 17.5006 
 
 Surface and Volume Properties
  Accessible surface: 589.761  Positive charged surface: 487.233  Negative charged surface: 102.527  Volume: 323.125
  Hydrophobic surface: 372.731  Hydrophilic surface: 217.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01925721
IBS-ZINC05158225