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CHEMBRIDGE-ZINC04991623

 MMsINC code: MMs00823314
Type: Neutral
Formula: C23H17ClN4O
SMILES:   Clc1cc(\C=N\Nc2nc(cc(n2)-c2ccccc2)-c2ccccc2)c(O)cc1
InChI:   InChI=1/C23H17ClN4O/c24-19-11-12-22(29)18(13-19)15-25-28-23-26-20(16-7-3-1-4-8-16)14-21(27-23)17-9-5-2-6-10-17/h1-15,29H,(H,26,27,28)/b25-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.869 g/mol  logS: -7.67421  SlogP: 5.6156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000860245  Sterimol/B1: 2.10694  Sterimol/B2: 2.17707  Sterimol/B3: 2.55268
  Sterimol/B4: 11.227  Sterimol/L: 19.2509 
 
 Surface and Volume Properties
  Accessible surface: 675.873  Positive charged surface: 332.118  Negative charged surface: 332.684  Volume: 376.25
  Hydrophobic surface: 571.548  Hydrophilic surface: 104.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.