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PUBCHEM-ZINC06460057

 MMsINC code: MMs03747866
Type: Tautomer
Formula: C13H18N3O2+
SMILES:   O=C1CCCC(=O)C1\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/h6,8-11H,1-5,7H2/p+1/b14-9-

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Potential Energy
Epot(MMFF94)=31.6937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -0.72144  SlogP: 0.9678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569959  Sterimol/B1: 2.97449  Sterimol/B2: 3.46737  Sterimol/B3: 4.36987
  Sterimol/B4: 4.40866  Sterimol/L: 15.9871 
 
 Surface and Volume Properties
  Accessible surface: 496.218  Positive charged surface: 391.69  Negative charged surface: 104.528  Volume: 245.5
  Hydrophobic surface: 299.319  Hydrophilic surface: 196.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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