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CHEMDIV-ZINC02719649

 MMsINC code: MMs00885884
Type: Tautomer
Formula: C15H25N6+
SMILES:   [NH+]1(CC(CC(C1)C)C)CCCNc1ncnc2[nH]cnc12
InChI:   InChI=1/C15H24N6/c1-11-6-12(2)8-21(7-11)5-3-4-16-14-13-15(18-9-17-13)20-10-19-14/h9-12H,3-8H2,1-2H3,(H2,16,17,18,19,20)/p+1/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.407 g/mol  logS: -2.81262  SlogP: 0.7157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420681  Sterimol/B1: 2.46832  Sterimol/B2: 2.53235  Sterimol/B3: 4.19934
  Sterimol/B4: 6.75034  Sterimol/L: 17.5844 
 
 Surface and Volume Properties
  Accessible surface: 575.108  Positive charged surface: 486.059  Negative charged surface: 89.0493  Volume: 301
  Hydrophobic surface: 380.689  Hydrophilic surface: 194.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00885883
CHEMDIV-ZINC02719649