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KEYORGANICS-ZINC01385891

 MMsINC code: MMs02096257
Type: Neutral
Formula: C20H14ClN3O2
SMILES:   Clc1c2c(cccc2)c(Oc2nc(ncc2OC)-c2ncccc2)cc1
InChI:   InChI=1/C20H14ClN3O2/c1-25-18-12-23-19(16-8-4-5-11-22-16)24-20(18)26-17-10-9-15(21)13-6-2-3-7-14(13)17/h2-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.804 g/mol  logS: -6.44058  SlogP: 5.1461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235974  Sterimol/B1: 2.54804  Sterimol/B2: 4.87023  Sterimol/B3: 4.92395
  Sterimol/B4: 11.5305  Sterimol/L: 12.942 
 
 Surface and Volume Properties
  Accessible surface: 608.654  Positive charged surface: 367.139  Negative charged surface: 235.084  Volume: 330.75
  Hydrophobic surface: 568.009  Hydrophilic surface: 40.645
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.