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MAYBRIDGE-ZINC01048869

 MMsINC code: MMs02157693
Type: Neutral
Formula: C19H13Cl2N3O4
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(ON1C(=O)C(C#N)=C(C=C1C)C)=O
InChI:   InChI=1/C19H13Cl2N3O4/c1-9-7-10(2)24(18(25)12(9)8-22)28-19(26)15-11(3)27-23-17(15)16-13(20)5-4-6-14(16)21/h4-7H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.236 g/mol  logS: -6.71936  SlogP: 4.6147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866341  Sterimol/B1: 4.43532  Sterimol/B2: 4.53069  Sterimol/B3: 4.71335
  Sterimol/B4: 7.99265  Sterimol/L: 13.8887 
 
 Surface and Volume Properties
  Accessible surface: 598.805  Positive charged surface: 245.551  Negative charged surface: 353.254  Volume: 349.5
  Hydrophobic surface: 479.002  Hydrophilic surface: 119.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.