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IBS-ZINC02357892

MMsINC code: MMs01842342

Type: Neutral
Formula: C21H15ClN2O2
SMILES:   Clc1cc(C)c(Oc2nc(nc3c2cccc3)-c2ccccc2O)cc1
InChI:   InChI=1/C21H15ClN2O2/c1-13-12-14(22)10-11-19(13)26-21-15-6-2-4-8-17(15)23-20(24-21)16-7-3-5-9-18(16)25/h2-12,25H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.8192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.816 g/mol  logS: -7.44686  SlogP: 5.75652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144622  Sterimol/B1: 2.83059  Sterimol/B2: 5.652  Sterimol/B3: 5.70669
  Sterimol/B4: 8.25545  Sterimol/L: 13.7855 
 
 Surface and Volume Properties
  Accessible surface: 610.429  Positive charged surface: 308.428  Negative charged surface: 294.41  Volume: 335.25
  Hydrophobic surface: 547.29  Hydrophilic surface: 63.139
 
 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.