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PUBCHEM-ZINC06460057

 MMsINC code: MMs03747865
Type: Neutral
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7739 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: 0.0451346  Sterimol/B1: 2.25234  Sterimol/B2: 3.34313  Sterimol/B3: 4.08693
  Sterimol/B4: 4.84069  Sterimol/L: 16.203 
 
 Surface and Volume Properties
  Accessible surface: 506.8  Positive charged surface: 404.514  Negative charged surface: 102.287  Volume: 247.125
  Hydrophobic surface: 316.93  Hydrophilic surface: 189.87
 
 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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Ions/Tautomers related molecules


MMs03747867
PUBCHEM-ZINC06460057


MMs03747866
PUBCHEM-ZINC06460057