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IBS-ZINC04306236

 MMsINC code: MMs01883724
Type: Ionized
Formula: C13H26N7O3+
SMILES:   OCCNc1nc(nc(N)c1[N+](=O)[O-])NCCC[NH+](CC)CC
InChI:   InChI=1/C13H25N7O3/c1-3-19(4-2)8-5-6-16-13-17-11(14)10(20(22)23)12(18-13)15-7-9-21/h21H,3-9H2,1-2H3,(H4,14,15,16,17,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.96432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.397 g/mol  logS: -2.14318  SlogP: -0.9021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561261  Sterimol/B1: 2.02749  Sterimol/B2: 5.2129  Sterimol/B3: 5.83982
  Sterimol/B4: 6.06263  Sterimol/L: 16.3898 
 
 Surface and Volume Properties
  Accessible surface: 618.743  Positive charged surface: 470.225  Negative charged surface: 148.518  Volume: 316.75
  Hydrophobic surface: 328.709  Hydrophilic surface: 290.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Parent related molecule:


MMs01883723
IBS-ZINC04306236