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PUBCHEM-ZINC05694913

 MMsINC code: MMs03351160
Type: Neutral
Formula: C13H18N3O2+
SMILES:   OC(=O)C[n+]1c2c(n(CCCC)c1N)cccc2
InChI:   InChI=1/C13H17N3O2/c1-2-3-8-15-10-6-4-5-7-11(10)16(13(15)14)9-12(17)18/h4-7,14H,2-3,8-9H2,1H3,(H,17,18)/p+1

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Potential Energy
Epot(MMFF94)=-1.59164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -2.93087  SlogP: 1.9285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748712  Sterimol/B1: 2.24022  Sterimol/B2: 3.94994  Sterimol/B3: 3.99097
  Sterimol/B4: 6.38848  Sterimol/L: 14.2974 
 
 Surface and Volume Properties
  Accessible surface: 483.814  Positive charged surface: 330.834  Negative charged surface: 152.98  Volume: 245.375
  Hydrophobic surface: 297.968  Hydrophilic surface: 185.846
 
 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


MMs03351161
PUBCHEM-ZINC05694913