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IFLAB-ZINC04123426

 MMsINC code: MMs02019400
Type: Ionized
Formula: C10H18N7O2+
SMILES:   O=[N+]([O-])c1c(nc(nc1N)N1CC[NH+](CC1)C)NC
InChI:   InChI=1/C10H17N7O2/c1-12-9-7(17(18)19)8(11)13-10(14-9)16-5-3-15(2)4-6-16/h3-6H2,1-2H3,(H3,11,12,13,14)/p+1

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Potential Energy
Epot(MMFF94)=38.6664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.301 g/mol  logS: -1.76932  SlogP: -1.6566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480971  Sterimol/B1: 2.26396  Sterimol/B2: 3.16615  Sterimol/B3: 3.33476
  Sterimol/B4: 8.16266  Sterimol/L: 14.2449 
 
 Surface and Volume Properties
  Accessible surface: 478.75  Positive charged surface: 397.992  Negative charged surface: 80.7572  Volume: 245.875
  Hydrophobic surface: 249.758  Hydrophilic surface: 228.992
 
 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:


MMs02019399
IFLAB-ZINC04123426