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IBS-ZINC04685096

 MMsINC code: MMs01888795
Type: Neutral
Formula: C15H12Cl2N2O3
SMILES:   Clc1ccc(cc1)/C(=N\OC(=O)COc1ccc(Cl)cc1)/N
InChI:   InChI=1/C15H12Cl2N2O3/c16-11-3-1-10(2-4-11)15(18)19-22-14(20)9-21-13-7-5-12(17)6-8-13/h1-8H,9H2,(H2,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.178 g/mol  logS: -5.47363  SlogP: 3.2359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00196974  Sterimol/B1: 2.37485  Sterimol/B2: 2.37525  Sterimol/B3: 3.11526
  Sterimol/B4: 5.32104  Sterimol/L: 20.7896 
 
 Surface and Volume Properties
  Accessible surface: 575.268  Positive charged surface: 257.805  Negative charged surface: 317.463  Volume: 290.5
  Hydrophobic surface: 462.24  Hydrophilic surface: 113.028
 
 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.