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IBS-ZINC05343925

 MMsINC code: MMs01940875
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1cccc(NC(=O)c2[nH]nc(c2)-c2cc(ccc2O)C)c1C
InChI:   InChI=1/C18H16ClN3O2/c1-10-6-7-17(23)12(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)=85.4688 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: 0.0124537  Sterimol/B1: 2.54221  Sterimol/B2: 2.71212  Sterimol/B3: 3.087
  Sterimol/B4: 5.96092  Sterimol/L: 18.8001 
 
 Surface and Volume Properties
  Accessible surface: 580.812  Positive charged surface: 302.62  Negative charged surface: 278.192  Volume: 309.75
  Hydrophobic surface: 454.373  Hydrophilic surface: 126.439
 
 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.