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CHEMSTAR-ZINC04579047

 MMsINC code: MMs01119981
Type: Neutral
Formula: C13H12N2O3
SMILES:   OC(=O)/C(/NC(=O)C)=C\c1c2c([nH]c1)cccc2
InChI:   InChI=1/C13H12N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-7,14H,1H3,(H,15,16)(H,17,18)/b12-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.25 g/mol  logS: -2.39548  SlogP: 1.7295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200562  Sterimol/B1: 2.17679  Sterimol/B2: 2.55884  Sterimol/B3: 3.03114
  Sterimol/B4: 7.25329  Sterimol/L: 13.2506 
 
 Surface and Volume Properties
  Accessible surface: 450.845  Positive charged surface: 237.143  Negative charged surface: 208.266  Volume: 226.375
  Hydrophobic surface: 281.067  Hydrophilic surface: 169.778
 
 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


MMs01119982
CHEMSTAR-ZINC04579047