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PUBCHEM-ZINC04607827

 MMsINC code: MMs03141004
Type: Neutral
Formula: C13H13N2O2+
SMILES:   OC(=O)CC[n+]1ccc(cc1)-c1ccncc1
InChI:   InChI=1/C13H12N2O2/c16-13(17)5-10-15-8-3-12(4-9-15)11-1-6-14-7-2-11/h1-4,6-9H,5,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.259 g/mol  logS: -1.04236  SlogP: 1.7772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348259  Sterimol/B1: 2.43308  Sterimol/B2: 2.95547  Sterimol/B3: 3.06553
  Sterimol/B4: 4.83187  Sterimol/L: 15.4925 
 
 Surface and Volume Properties
  Accessible surface: 450.321  Positive charged surface: 306.448  Negative charged surface: 132.802  Volume: 223.75
  Hydrophobic surface: 302.361  Hydrophilic surface: 147.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs03141005
PUBCHEM-ZINC04607827