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IBS-ZINC05219634

 MMsINC code: MMs01932798
Type: Neutral
Formula: C13H23N7O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NC(CC)C)N1CCN(CC1)C
InChI:   InChI=1/C13H23N7O2/c1-4-9(2)15-13-16-11(14)10(20(21)22)12(17-13)19-7-5-18(3)6-8-19/h9H,4-8H2,1-3H3,(H3,14,15,16,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=77.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.374 g/mol  logS: -2.6499  SlogP: 0.9292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107945  Sterimol/B1: 2.17083  Sterimol/B2: 2.36976  Sterimol/B3: 5.40131
  Sterimol/B4: 7.83995  Sterimol/L: 15.0149 
 
 Surface and Volume Properties
  Accessible surface: 570.68  Positive charged surface: 437.519  Negative charged surface: 133.161  Volume: 295.625
  Hydrophobic surface: 354.598  Hydrophilic surface: 216.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01932799
IBS-ZINC05219634