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PUBCHEM-ZINC03954447

 MMsINC code: MMs03085172
Type: Neutral
Formula: C18H10Cl4N2
SMILES:   Clc1nc(nc(Cl)c1-c1ccc(Cl)cc1)\C=C\c1ccc(Cl)cc1
InChI:   InChI=1/C18H10Cl4N2/c19-13-6-1-11(2-7-13)3-10-15-23-17(21)16(18(22)24-15)12-4-8-14(20)9-5-12/h1-10H/b10-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.104 g/mol  logS: -8.3529  SlogP: 6.9276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227331  Sterimol/B1: 2.86275  Sterimol/B2: 3.13436  Sterimol/B3: 3.50891
  Sterimol/B4: 6.21744  Sterimol/L: 20.9095 
 
 Surface and Volume Properties
  Accessible surface: 611.603  Positive charged surface: 198.477  Negative charged surface: 411.712  Volume: 328.25
  Hydrophobic surface: 571.804  Hydrophilic surface: 39.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03085173
PUBCHEM-ZINC03954447