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IBS-ZINC02435300

 MMsINC code: MMs01863314
Type: Neutral
Formula: C20H12Cl2N2O2
SMILES:   Clc1c(Oc2nc(nc3c2cccc3)-c2ccccc2O)cccc1Cl
InChI:   InChI=1/C20H12Cl2N2O2/c21-14-8-5-11-17(18(14)22)26-20-12-6-1-3-9-15(12)23-19(24-20)13-7-2-4-10-16(13)25/h1-11,25H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.234 g/mol  logS: -8.02068  SlogP: 6.1015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224777  Sterimol/B1: 2.75025  Sterimol/B2: 3.32334  Sterimol/B3: 6.3042
  Sterimol/B4: 8.39126  Sterimol/L: 13.536 
 
 Surface and Volume Properties
  Accessible surface: 579.468  Positive charged surface: 251.562  Negative charged surface: 316.013  Volume: 328.625
  Hydrophobic surface: 536.941  Hydrophilic surface: 42.527
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.