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NCID-ZINC01695397

 MMsINC code: MMs02326390
Type: Neutral
Formula: C9H15N6+
SMILES:   [nH+]1c2c([nH]c1)c(nnc2N(C)C)N(C)C
InChI:   InChI=1/C9H14N6/c1-14(2)8-6-7(11-5-10-6)9(13-12-8)15(3)4/h5H,1-4H3,(H,10,11)/p+1

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Potential Energy
Epot(MMFF94)=61.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.261 g/mol  logS: -0.99221  SlogP: -0.096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243498  Sterimol/B1: 2.03893  Sterimol/B2: 2.37951  Sterimol/B3: 2.38133
  Sterimol/B4: 7.33909  Sterimol/L: 12.5877 
 
 Surface and Volume Properties
  Accessible surface: 415.866  Positive charged surface: 388.867  Negative charged surface: 26.9987  Volume: 208.75
  Hydrophobic surface: 302.069  Hydrophilic surface: 113.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs02326391
NCID-ZINC01695397