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PUBCHEM-ZINC06460057

 MMsINC code: MMs03747867
Type: Tautomer
Formula: C13H18N3O2+
SMILES:   OC=1CCCC(=O)C=1\C=N\CCC[n+]1cc[nH]c1
InChI:   InChI=1/C13H17N3O2/c17-12-3-1-4-13(18)11(12)9-14-5-2-7-16-8-6-15-10-16/h6,8-10H,1-5,7H2,(H,14,17,18)/p+1

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Potential Energy
Epot(MMFF94)=3.10488e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -0.8231  SlogP: 1.5946  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0690185  Sterimol/B1: 2.95108  Sterimol/B2: 3.10713  Sterimol/B3: 4.51295
  Sterimol/B4: 5.3514  Sterimol/L: 15.8276 
 
 Surface and Volume Properties
  Accessible surface: 508.373  Positive charged surface: 415.493  Negative charged surface: 92.8806  Volume: 245.875
  Hydrophobic surface: 311.643  Hydrophilic surface: 196.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03747865
PUBCHEM-ZINC06460057