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IBS-ZINC05219633

 MMsINC code: MMs01932797
Type: Ionized
Formula: C13H24N7O2+
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NC(CC)C)N1CC[NH+](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)/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=44.1728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.382 g/mol  logS: -2.62551  SlogP: -0.4879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798192  Sterimol/B1: 2.3038  Sterimol/B2: 2.35446  Sterimol/B3: 5.26883
  Sterimol/B4: 7.71735  Sterimol/L: 15.5716 
 
 Surface and Volume Properties
  Accessible surface: 562.684  Positive charged surface: 445.969  Negative charged surface: 116.716  Volume: 300.625
  Hydrophobic surface: 311.132  Hydrophilic surface: 251.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01932796
IBS-ZINC05219633