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IBS-ZINC05342679

 MMsINC code: MMs01940311
Type: Neutral
Formula: C18H16ClN3O3
SMILES:   Clc1cc(NC(=O)c2[nH]nc(c2)-c2ccc(cc2O)C)ccc1OC
InChI:   InChI=1/C18H16ClN3O3/c1-10-3-5-12(16(23)7-10)14-9-15(22-21-14)18(24)20-11-4-6-17(25-2)13(19)8-11/h3-9,23H,1-2H3,(H,20,24)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.797 g/mol  logS: -5.23565  SlogP: 4.00502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00898266  Sterimol/B1: 2.69849  Sterimol/B2: 3.45553  Sterimol/B3: 4.28052
  Sterimol/B4: 5.0927  Sterimol/L: 20.9525 
 
 Surface and Volume Properties
  Accessible surface: 610.26  Positive charged surface: 350.761  Negative charged surface: 259.498  Volume: 320.25
  Hydrophobic surface: 465.593  Hydrophilic surface: 144.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.