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CHEMBRIDGE-ZINC04833400

 MMsINC code: MMs00795580
Type: Neutral
Formula: C11H14N2O3
SMILES:   O(CC)c1ccc(cc1)/C(=N\O)/C(=N\O)/C
InChI:   InChI=1/C11H14N2O3/c1-3-16-10-6-4-9(5-7-10)11(13-15)8(2)12-14/h4-7,14-15H,3H2,1-2H3/b12-8+,13-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -2.03653  SlogP: 2.1137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051699  Sterimol/B1: 3.41016  Sterimol/B2: 3.41968  Sterimol/B3: 3.79971
  Sterimol/B4: 4.76486  Sterimol/L: 13.6323 
 
 Surface and Volume Properties
  Accessible surface: 458.593  Positive charged surface: 293.434  Negative charged surface: 165.159  Volume: 215.375
  Hydrophobic surface: 291.053  Hydrophilic surface: 167.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.