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ENAMINE-ZINC03073994

 MMsINC code: MMs01289705
Type: Neutral
Formula: C18H12ClN3O4
SMILES:   Clc1ccc(cc1)C(ON=C1C=CC(=NNC(=O)c2occc2)C=C1)=O
InChI:   InChI=1/C18H12ClN3O4/c19-13-5-3-12(4-6-13)18(24)26-22-15-9-7-14(8-10-15)20-21-17(23)16-2-1-11-25-16/h1-11H,(H,21,23)/b20-14-,22-15-

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Potential Energy
Epot(MMFF94)=125.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.764 g/mol  logS: -6.33797  SlogP: 3.3578  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.36196e-07  Sterimol/B1: 2.09807  Sterimol/B2: 2.10273  Sterimol/B3: 3.57871
  Sterimol/B4: 7.94656  Sterimol/L: 19.7243 
 
 Surface and Volume Properties
  Accessible surface: 636.432  Positive charged surface: 266.252  Negative charged surface: 370.18  Volume: 323.375
  Hydrophobic surface: 494.291  Hydrophilic surface: 142.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.