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IBS-ZINC05163418

 MMsINC code: MMs01926183
Type: Ionized
Formula: C13H24N7O3+
SMILES:   O1CCN(CC1)c1nc(nc(N)c1[N+](=O)[O-])NCCC[NH+](C)C
InChI:   InChI=1/C13H23N7O3/c1-18(2)5-3-4-15-13-16-11(14)10(20(21)22)12(17-13)19-6-8-23-9-7-19/h3-9H2,1-2H3,(H3,14,15,16,17)/p+1

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Potential Energy
Epot(MMFF94)=38.7667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.381 g/mol  logS: -2.11373  SlogP: -1.2499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035254  Sterimol/B1: 2.40813  Sterimol/B2: 3.46418  Sterimol/B3: 4.38025
  Sterimol/B4: 7.26485  Sterimol/L: 17.6559 
 
 Surface and Volume Properties
  Accessible surface: 593.781  Positive charged surface: 501.859  Negative charged surface: 91.9214  Volume: 306.625
  Hydrophobic surface: 334.399  Hydrophilic surface: 259.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01926182
IBS-ZINC05163418