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MAYBRIDGE-ZINC01048102

 MMsINC code: MMs02157383
Type: Neutral
Formula: C18H16ClN3O3
SMILES:   Clc1ccccc1-c1noc(C)c1NC(=O)Nc1ccccc1OC
InChI:   InChI=1/C18H16ClN3O3/c1-11-16(17(22-25-11)12-7-3-4-8-13(12)19)21-18(23)20-14-9-5-6-10-15(14)24-2/h3-10H,1-2H3,(H2,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.797 g/mol  logS: -5.39164  SlogP: 4.95602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119225  Sterimol/B1: 2.05959  Sterimol/B2: 3.50039  Sterimol/B3: 4.22378
  Sterimol/B4: 9.31692  Sterimol/L: 13.4749 
 
 Surface and Volume Properties
  Accessible surface: 569.643  Positive charged surface: 338.011  Negative charged surface: 231.633  Volume: 320.25
  Hydrophobic surface: 505.757  Hydrophilic surface: 63.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.