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PUBCHEM-ZINC06026329

 MMsINC code: MMs03501218
Type: Neutral
Formula: C12H16N3O2+
SMILES:   OC(=O)C[n+]1c2c(n(CCC)c1N)cccc2
InChI:   InChI=1/C12H15N3O2/c1-2-7-14-9-5-3-4-6-10(9)15(12(14)13)8-11(16)17/h3-6,13H,2,7-8H2,1H3,(H,16,17)/p+1

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Potential Energy
Epot(MMFF94)=-1.53284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.279 g/mol  logS: -2.41565  SlogP: 1.5384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750959  Sterimol/B1: 2.75609  Sterimol/B2: 3.45973  Sterimol/B3: 3.643
  Sterimol/B4: 6.65279  Sterimol/L: 12.9509 
 
 Surface and Volume Properties
  Accessible surface: 450.332  Positive charged surface: 302.106  Negative charged surface: 148.226  Volume: 228.625
  Hydrophobic surface: 266.933  Hydrophilic surface: 183.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03501219
PUBCHEM-ZINC06026329