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PUBCHEM-ZINC00173045

 MMsINC code: MMs02636300
Type: Neutral
Formula: C11H9NO2
SMILES:   O1C(=N\C(=C\C)\C1=O)c1ccccc1
InChI:   InChI=1/C11H9NO2/c1-2-9-11(13)14-10(12-9)8-6-4-3-5-7-8/h2-7H,1H3/b9-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.198 g/mol  logS: -3.29647  SlogP: 1.8938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00624233  Sterimol/B1: 2.37519  Sterimol/B2: 2.3753  Sterimol/B3: 3.65144
  Sterimol/B4: 4.0183  Sterimol/L: 13.6756 
 
 Surface and Volume Properties
  Accessible surface: 391.854  Positive charged surface: 218.599  Negative charged surface: 173.255  Volume: 182.375
  Hydrophobic surface: 296.563  Hydrophilic surface: 95.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.