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ENAMINE-ZINC03421706

 MMsINC code: MMs01432298
Type: Neutral
Formula: C17H13Cl2N3O3
SMILES:   Clc1c(NC(=O)COC(=O)c2[nH]nc3c2cccc3)c(Cl)ccc1C
InChI:   InChI=1/C17H13Cl2N3O3/c1-9-6-7-11(18)16(14(9)19)20-13(23)8-25-17(24)15-10-4-2-3-5-12(10)21-22-15/h2-7H,8H2,1H3,(H,20,23)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.215 g/mol  logS: -5.82773  SlogP: 3.97362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519884  Sterimol/B1: 2.50573  Sterimol/B2: 2.98263  Sterimol/B3: 5.72134
  Sterimol/B4: 5.87634  Sterimol/L: 18.9695 
 
 Surface and Volume Properties
  Accessible surface: 600.98  Positive charged surface: 281.98  Negative charged surface: 313.309  Volume: 317.125
  Hydrophobic surface: 451.666  Hydrophilic surface: 149.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.