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IBS-ZINC05462769

 MMsINC code: MMs01950929
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1cccc(NC(=O)c2[nH]nc(c2)-c2ccc(cc2O)C)c1C
InChI:   InChI=1/C18H16ClN3O2/c1-10-6-7-12(17(23)8-10)15-9-16(22-21-15)18(24)20-14-5-3-4-13(19)11(14)2/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)=84.3636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -5.34574  SlogP: 4.30484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00907924  Sterimol/B1: 2.51324  Sterimol/B2: 2.65464  Sterimol/B3: 4.10318
  Sterimol/B4: 4.84531  Sterimol/L: 19.3675 
 
 Surface and Volume Properties
  Accessible surface: 589.824  Positive charged surface: 310.757  Negative charged surface: 279.066  Volume: 312.5
  Hydrophobic surface: 458.935  Hydrophilic surface: 130.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.