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ASINEX-ZINC00186351

 MMsINC code: MMs00087619
Type: Neutral
Formula: C13H12N2O3
SMILES:   OC(=O)CCC(=O)Nc1c2ncccc2ccc1
InChI:   InChI=1/C13H12N2O3/c16-11(6-7-12(17)18)15-10-5-1-3-9-4-2-8-14-13(9)10/h1-5,8H,6-7H2,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.25 g/mol  logS: -1.93519  SlogP: 2.0381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013954  Sterimol/B1: 2.5643  Sterimol/B2: 2.62542  Sterimol/B3: 2.97324
  Sterimol/B4: 7.31285  Sterimol/L: 15.4549 
 
 Surface and Volume Properties
  Accessible surface: 463.908  Positive charged surface: 293.111  Negative charged surface: 165.261  Volume: 224.125
  Hydrophobic surface: 311.821  Hydrophilic surface: 152.087
 
 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


MMs00087620
ASINEX-ZINC00186351