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NCID-ZINC04429070

 MMsINC code: MMs02387233
Type: Neutral
Formula: C13H23N6+
SMILES:   [nH+]1c2nc(nc(NCCCC)c2[nH]c1)NCCCC
InChI:   InChI=1/C13H22N6/c1-3-5-7-14-11-10-12(17-9-16-10)19-13(18-11)15-8-6-4-2/h9H,3-8H2,1-2H3,(H3,14,15,16,17,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.6609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.369 g/mol  logS: -4.04187  SlogP: 2.196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017258  Sterimol/B1: 2.37389  Sterimol/B2: 2.38068  Sterimol/B3: 2.56026
  Sterimol/B4: 9.96986  Sterimol/L: 17.2163 
 
 Surface and Volume Properties
  Accessible surface: 578.714  Positive charged surface: 494.633  Negative charged surface: 84.0811  Volume: 275.125
  Hydrophobic surface: 347.091  Hydrophilic surface: 231.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules


MMs02387234
NCID-ZINC04429070