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KEYORGANICS-ZINC03104680

 MMsINC code: MMs02112317
Type: Neutral
Formula: C18H9Cl2N3O4
SMILES:   ClC=1C(=O)N(N=CC=1ON1C(=O)c2c(cccc2)C1=O)c1cc(Cl)ccc1
InChI:   InChI=1/C18H9Cl2N3O4/c19-10-4-3-5-11(8-10)22-18(26)15(20)14(9-21-22)27-23-16(24)12-6-1-2-7-13(12)17(23)25/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.193 g/mol  logS: -6.48252  SlogP: 3.4595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672193  Sterimol/B1: 3.95671  Sterimol/B2: 4.15281  Sterimol/B3: 4.18852
  Sterimol/B4: 6.39803  Sterimol/L: 16.756 
 
 Surface and Volume Properties
  Accessible surface: 581.19  Positive charged surface: 251.235  Negative charged surface: 329.955  Volume: 316.75
  Hydrophobic surface: 437.059  Hydrophilic surface: 144.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.