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PUBCHEM-ZINC05378260

 MMsINC code: MMs03251246
Type: Neutral
Formula: C13H14N2O3
SMILES:   OC(=O)CC\C(=N\O)\c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C13H14N2O3/c1-8-13(11(15-18)6-7-12(16)17)9-4-2-3-5-10(9)14-8/h2-5,14,18H,6-7H2,1H3,(H,16,17)/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -1.86798  SlogP: 2.51942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180152  Sterimol/B1: 2.18355  Sterimol/B2: 2.95031  Sterimol/B3: 5.1458
  Sterimol/B4: 8.31648  Sterimol/L: 12.2445 
 
 Surface and Volume Properties
  Accessible surface: 463.79  Positive charged surface: 272.774  Negative charged surface: 187.403  Volume: 231.375
  Hydrophobic surface: 271.814  Hydrophilic surface: 191.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs03251247
PUBCHEM-ZINC05378260