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IBS-ZINC05025362

 MMsINC code: MMs01913538
Type: Ionized
Formula: C13H22N7O2+
SMILES:   O=[N+]([O-])c1c(nc(nc1N)N1CCCC1)N1CC[NH+](CC1)C
InChI:   InChI=1/C13H21N7O2/c1-17-6-8-18(9-7-17)12-10(20(21)22)11(14)15-13(16-12)19-4-2-3-5-19/h2-9H2,1H3,(H2,14,15,16)/p+1

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Potential Energy
Epot(MMFF94)=55.2987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.366 g/mol  logS: -2.45265  SlogP: -1.0981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579442  Sterimol/B1: 2.65714  Sterimol/B2: 3.31029  Sterimol/B3: 4.24741
  Sterimol/B4: 7.25009  Sterimol/L: 15.5261 
 
 Surface and Volume Properties
  Accessible surface: 536.428  Positive charged surface: 447.281  Negative charged surface: 89.1461  Volume: 288.25
  Hydrophobic surface: 323.249  Hydrophilic surface: 213.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01913537
IBS-ZINC05025362