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PUBCHEM-ZINC06202724

 MMsINC code: MMs03610318
Type: Neutral
Formula: C11H10N2O3
SMILES:   O=C1Nc2c(NC(=C1)C)cc(cc2)C(O)=O
InChI:   InChI=1/C11H10N2O3/c1-6-4-10(14)13-8-3-2-7(11(15)16)5-9(8)12-6/h2-5,12H,1H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.212 g/mol  logS: -2.0804  SlogP: 1.6526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00738784  Sterimol/B1: 2.33805  Sterimol/B2: 2.37348  Sterimol/B3: 2.3769
  Sterimol/B4: 6.3383  Sterimol/L: 12.8932 
 
 Surface and Volume Properties
  Accessible surface: 399.799  Positive charged surface: 224.582  Negative charged surface: 175.217  Volume: 196
  Hydrophobic surface: 224.382  Hydrophilic surface: 175.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03610319
PUBCHEM-ZINC06202724