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ASINEX-ZINC02495658

 MMsINC code: MMs00273446
Type: Tautomer
Formula: C15H16N2O3
SMILES:   O(CC)C(=O)/C(/NC(=O)C)=C/c1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H16N2O3/c1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13/h4-9,16H,3H2,1-2H3,(H,17,18)/b14-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.304 g/mol  logS: -3.13502  SlogP: 2.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773357  Sterimol/B1: 2.50044  Sterimol/B2: 2.5612  Sterimol/B3: 4.12282
  Sterimol/B4: 8.1374  Sterimol/L: 13.8889 
 
 Surface and Volume Properties
  Accessible surface: 524.076  Positive charged surface: 333.157  Negative charged surface: 187.004  Volume: 264.75
  Hydrophobic surface: 398.742  Hydrophilic surface: 125.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00273445
ASINEX-ZINC02495658