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CHEMBLOCK-ZINC00978060

 MMsINC code: MMs00510039
Type: Neutral
Formula: C18H16ClN3O3
SMILES:   Clc1ccccc1-c1oc(nn1)-c1cc(C(OCC)=O)c(nc1C)C
InChI:   InChI=1/C18H16ClN3O3/c1-4-24-18(23)14-9-13(10(2)20-11(14)3)17-22-21-16(25-17)12-7-5-6-8-15(12)19/h5-9H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.797 g/mol  logS: -6.84944  SlogP: 4.24554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101918  Sterimol/B1: 2.34371  Sterimol/B2: 2.45569  Sterimol/B3: 2.6446
  Sterimol/B4: 10.7094  Sterimol/L: 15.772 
 
 Surface and Volume Properties
  Accessible surface: 593.69  Positive charged surface: 353.266  Negative charged surface: 240.424  Volume: 322
  Hydrophobic surface: 489.755  Hydrophilic surface: 103.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.