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PUBCHEM-ZINC04114407

 MMsINC code: MMs03092412
Type: Neutral
Formula: C10H12N2O3
SMILES:   OC(=O)CCC\C(=N\O)\c1cccnc1
InChI:   InChI=1/C10H12N2O3/c13-10(14)5-1-4-9(12-15)8-3-2-6-11-7-8/h2-3,6-7,15H,1,4-5H2,(H,13,14)/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -0.20832  SlogP: 1.5148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783616  Sterimol/B1: 2.99328  Sterimol/B2: 3.5326  Sterimol/B3: 3.66068
  Sterimol/B4: 5.7304  Sterimol/L: 13.3819 
 
 Surface and Volume Properties
  Accessible surface: 417.562  Positive charged surface: 277.635  Negative charged surface: 139.926  Volume: 194.5
  Hydrophobic surface: 232.448  Hydrophilic surface: 185.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03092413
PUBCHEM-ZINC04114407