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PUBCHEM-ZINC04822330

 MMsINC code: MMs03175152
Type: Neutral
Formula: C20H14ClN3O3
SMILES:   Clc1ncccc1C(=O)Nc1cc(ccc1)-c1oc2c(n1)cc(OC)cc2
InChI:   InChI=1/C20H14ClN3O3/c1-26-14-7-8-17-16(11-14)24-20(27-17)12-4-2-5-13(10-12)23-19(25)15-6-3-9-22-18(15)21/h2-11H,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.803 g/mol  logS: -6.50833  SlogP: 4.8041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111931  Sterimol/B1: 2.63222  Sterimol/B2: 3.55735  Sterimol/B3: 3.83959
  Sterimol/B4: 7.88749  Sterimol/L: 19.6129 
 
 Surface and Volume Properties
  Accessible surface: 629.464  Positive charged surface: 369.343  Negative charged surface: 260.121  Volume: 334.625
  Hydrophobic surface: 527.364  Hydrophilic surface: 102.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.