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IBS-ZINC05187080

 MMsINC code: MMs01928465
Type: Ionized
Formula: C13H24N7O2+
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCCC[NH3+])NC1CCCCC1
InChI:   InChI=1/C13H23N7O2/c14-7-4-8-16-13-18-11(15)10(20(21)22)12(19-13)17-9-5-2-1-3-6-9/h9H,1-8,14H2,(H4,15,16,17,18,19)/p+1

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Potential Energy
Epot(MMFF94)=-7.21596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.382 g/mol  logS: -2.95591  SlogP: 0.7555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442776  Sterimol/B1: 2.51509  Sterimol/B2: 3.15507  Sterimol/B3: 3.59977
  Sterimol/B4: 9.28413  Sterimol/L: 16.0707 
 
 Surface and Volume Properties
  Accessible surface: 584.707  Positive charged surface: 468.749  Negative charged surface: 115.958  Volume: 296.25
  Hydrophobic surface: 320.487  Hydrophilic surface: 264.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01928464
IBS-ZINC05187080