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ASINEX-ZINC00171064

 MMsINC code: MMs00083858
Type: Neutral
Formula: C13H10N2O3
SMILES:   OC(=O)c1cc(NC(=O)c2ncccc2)ccc1
InChI:   InChI=1/C13H10N2O3/c16-12(11-6-1-2-7-14-11)15-10-5-3-4-9(8-10)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)=66.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.234 g/mol  logS: -2.21905  SlogP: 2.0321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178299  Sterimol/B1: 2.27891  Sterimol/B2: 3.05282  Sterimol/B3: 3.23173
  Sterimol/B4: 5.62293  Sterimol/L: 14.7356 
 
 Surface and Volume Properties
  Accessible surface: 459.405  Positive charged surface: 269.661  Negative charged surface: 189.745  Volume: 220.75
  Hydrophobic surface: 302.464  Hydrophilic surface: 156.941
 
 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


MMs00083859
ASINEX-ZINC00171064