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MAYBRIDGE-ZINC04335903

 MMsINC code: MMs02168286
Type: Neutral
Formula: C15H11ClN2O3
SMILES:   Clc1ccc(Oc2ncc(NC(OCC#C)=O)cc2)cc1
InChI:   InChI=1/C15H11ClN2O3/c1-2-9-20-15(19)18-12-5-8-14(17-10-12)21-13-6-3-11(16)4-7-13/h1,3-8,10H,9H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.717 g/mol  logS: -4.15256  SlogP: 3.70901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03708  Sterimol/B1: 2.75393  Sterimol/B2: 3.09139  Sterimol/B3: 3.63716
  Sterimol/B4: 5.70042  Sterimol/L: 19.4329 
 
 Surface and Volume Properties
  Accessible surface: 553.832  Positive charged surface: 274.273  Negative charged surface: 279.558  Volume: 271.25
  Hydrophobic surface: 453.712  Hydrophilic surface: 100.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.