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IBS-ZINC05576523

 MMsINC code: MMs01956841
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1ccc(cc1)-c1nc(on1)-c1ccccc1C(=O)NC(C)C
InChI:   InChI=1/C18H16ClN3O2/c1-11(2)20-17(23)14-5-3-4-6-15(14)18-21-16(22-24-18)12-7-9-13(19)10-8-12/h3-11H,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -7.57241  SlogP: 4.1952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339659  Sterimol/B1: 2.2866  Sterimol/B2: 2.52916  Sterimol/B3: 4.80154
  Sterimol/B4: 9.19118  Sterimol/L: 17.2685 
 
 Surface and Volume Properties
  Accessible surface: 600.594  Positive charged surface: 313.243  Negative charged surface: 287.35  Volume: 313.75
  Hydrophobic surface: 486.864  Hydrophilic surface: 113.73
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.