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CHEMDIV-ZINC06768845

 MMsINC code: MMs01018246
Type: Neutral
Formula: C15H12ClN3O2
SMILES:   Clc1cc2c(n(nc2)C(=O)Nc2ccccc2OC)cc1
InChI:   InChI=1/C15H12ClN3O2/c1-21-14-5-3-2-4-12(14)18-15(20)19-13-7-6-11(16)8-10(13)9-17-19/h2-9H,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.733 g/mol  logS: -4.39867  SlogP: 3.7785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170606  Sterimol/B1: 2.37603  Sterimol/B2: 2.55742  Sterimol/B3: 3.23477
  Sterimol/B4: 7.18464  Sterimol/L: 16.0815 
 
 Surface and Volume Properties
  Accessible surface: 523.091  Positive charged surface: 297.942  Negative charged surface: 219.108  Volume: 266.25
  Hydrophobic surface: 468.229  Hydrophilic surface: 54.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.