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PUBCHEM-ZINC00179007

 MMsINC code: MMs02636753
Type: Tautomer
Formula: C11H10N2O2
SMILES:   O=C/1NC(=O)C\C\1=C/Nc1ccccc1
InChI:   InChI=1/C11H10N2O2/c14-10-6-8(11(15)13-10)7-12-9-4-2-1-3-5-9/h1-5,7,12H,6H2,(H,13,14,15)/b8-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -2.05414  SlogP: 1.0289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00626374  Sterimol/B1: 2.3804  Sterimol/B2: 2.3827  Sterimol/B3: 3.96913
  Sterimol/B4: 4.05298  Sterimol/L: 13.703 
 
 Surface and Volume Properties
  Accessible surface: 405.779  Positive charged surface: 215.022  Negative charged surface: 190.757  Volume: 190
  Hydrophobic surface: 259.308  Hydrophilic surface: 146.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02636752
PUBCHEM-ZINC00179007