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IBS-ZINC04818181

 MMsINC code: MMs01898574
Type: Tautomer
Formula: C20H18Cl2N2O3
SMILES:   Clc1ccc(Cl)cc1-n1c(C)c(cc1C)CC1=NC(C)=C(C(OC)=O)C1=O
InChI:   InChI=1/C20H18Cl2N2O3/c1-10-7-13(8-16-19(25)18(11(2)23-16)20(26)27-4)12(3)24(10)17-9-14(21)5-6-15(17)22/h5-7,9H,8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.281 g/mol  logS: -5.57916  SlogP: 4.41411  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106309  Sterimol/B1: 2.20881  Sterimol/B2: 3.13022  Sterimol/B3: 6.68748
  Sterimol/B4: 7.44299  Sterimol/L: 17.8439 
 
 Surface and Volume Properties
  Accessible surface: 651.471  Positive charged surface: 371.593  Negative charged surface: 279.879  Volume: 361.875
  Hydrophobic surface: 570.523  Hydrophilic surface: 80.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01898573
IBS-ZINC04818181