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CHEMDIV-ZINC02437810

 MMsINC code: MMs00875564
Type: Neutral
Formula: C17H14ClN3O2
SMILES:   Clc1ccccc1-c1nc(on1)CCC(=O)Nc1ccccc1
InChI:   InChI=1/C17H14ClN3O2/c18-14-9-5-4-8-13(14)17-20-16(23-21-17)11-10-15(22)19-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.771 g/mol  logS: -5.8314  SlogP: 3.96127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337904  Sterimol/B1: 3.25299  Sterimol/B2: 3.57116  Sterimol/B3: 3.68282
  Sterimol/B4: 4.48679  Sterimol/L: 19.3808 
 
 Surface and Volume Properties
  Accessible surface: 576.594  Positive charged surface: 307.847  Negative charged surface: 268.747  Volume: 296.875
  Hydrophobic surface: 491.264  Hydrophilic surface: 85.33
 
 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.