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IBS-ZINC00057380

 MMsINC code: MMs01729110
Type: Neutral
Formula: C12H12N2O3
SMILES:   OC(=O)CNC(=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -1.87822  SlogP: 0.91117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613548  Sterimol/B1: 2.54368  Sterimol/B2: 3.0928  Sterimol/B3: 3.27495
  Sterimol/B4: 6.7214  Sterimol/L: 14.7561 
 
 Surface and Volume Properties
  Accessible surface: 454.711  Positive charged surface: 273.547  Negative charged surface: 177.554  Volume: 215.25
  Hydrophobic surface: 258.928  Hydrophilic surface: 195.783
 
 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


MMs01729111
IBS-ZINC00057380