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NCID-ZINC01601375

 MMsINC code: MMs02254306
Type: Tautomer
Formula: C13H23N6+
SMILES:   [nH+]1c2c([nH]c1)c(nnc2NCCCC)NCCCC
InChI:   InChI=1/C13H22N6/c1-3-5-7-14-12-10-11(17-9-16-10)13(19-18-12)15-8-6-4-2/h9H,3-8H2,1-2H3,(H,14,18)(H,15,19)(H,16,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.369 g/mol  logS: -2.81871  SlogP: 2.196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133027  Sterimol/B1: 2.37396  Sterimol/B2: 2.38035  Sterimol/B3: 2.4419
  Sterimol/B4: 8.02054  Sterimol/L: 18.6723 
 
 Surface and Volume Properties
  Accessible surface: 564.943  Positive charged surface: 467.215  Negative charged surface: 97.7285  Volume: 278
  Hydrophobic surface: 344.255  Hydrophilic surface: 220.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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MMs02254305
NCID-ZINC01601375