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PUBCHEM-ZINC05051363

 MMsINC code: MMs03194220
Type: Neutral
Formula: C13H10N2O3
SMILES:   OC(=O)c1cc(NC(=O)c2ccncc2)ccc1
InChI:   InChI=1/C13H10N2O3/c16-12(9-4-6-14-7-5-9)15-11-3-1-2-10(8-11)13(17)18/h1-8H,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.234 g/mol  logS: -2.06613  SlogP: 2.0321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204744  Sterimol/B1: 2.19913  Sterimol/B2: 2.4325  Sterimol/B3: 3.08819
  Sterimol/B4: 6.36244  Sterimol/L: 14.098 
 
 Surface and Volume Properties
  Accessible surface: 446.688  Positive charged surface: 271.701  Negative charged surface: 174.987  Volume: 220.5
  Hydrophobic surface: 296.032  Hydrophilic surface: 150.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03194221
PUBCHEM-ZINC05051363