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PUBCHEM-ZINC05115284

 MMsINC code: MMs03203336
Type: Ionized
Formula: C11H19N8+
SMILES:   [NH+](CCCc1nc2c(nc1N)nc(nc2N)N)(C)C
InChI:   InChI=1/C11H18N8/c1-19(2)5-3-4-6-8(12)16-10-7(15-6)9(13)17-11(14)18-10/h3-5H2,1-2H3,(H6,12,13,14,16,17,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.329 g/mol  logS: -1.47412  SlogP: -1.75653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656145  Sterimol/B1: 3.44747  Sterimol/B2: 3.71782  Sterimol/B3: 3.82275
  Sterimol/B4: 6.22944  Sterimol/L: 15.9271 
 
 Surface and Volume Properties
  Accessible surface: 511.137  Positive charged surface: 430.663  Negative charged surface: 80.4736  Volume: 255.75
  Hydrophobic surface: 171.915  Hydrophilic surface: 339.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs03203335
PUBCHEM-ZINC05115284