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PUBCHEM-ZINC01649545

 MMsINC code: MMs02817699
Type: Neutral
Formula: C20H14ClN3O
SMILES:   Clc1ccc(cc1)-c1[nH]c(nc1-c1cccnc1)-c1ccc(O)cc1
InChI:   InChI=1/C20H14ClN3O/c21-16-7-3-13(4-8-16)18-19(15-2-1-11-22-12-15)24-20(23-18)14-5-9-17(25)10-6-14/h1-12,25H,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.805 g/mol  logS: -6.57932  SlogP: 5.1647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313543  Sterimol/B1: 2.47989  Sterimol/B2: 2.93149  Sterimol/B3: 3.1753
  Sterimol/B4: 9.71976  Sterimol/L: 16.5709 
 
 Surface and Volume Properties
  Accessible surface: 589.41  Positive charged surface: 319.899  Negative charged surface: 269.511  Volume: 318.5
  Hydrophobic surface: 503.581  Hydrophilic surface: 85.829
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.