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NCID-ZINC01711659

 MMsINC code: MMs02338632
Type: Tautomer
Formula: C19H10Cl4N4
SMILES:   Clc1cc(ccc1Cl)-c1nc2c(nc1-c1cc(Cl)c(Cl)cc1)nccc2N
InChI:   InChI=1/C19H10Cl4N4/c20-11-3-1-9(7-13(11)22)16-17(10-2-4-12(21)14(23)8-10)27-19-18(26-16)15(24)5-6-25-19/h1-8H,(H2,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.129 g/mol  logS: -8.58396  SlogP: 6.5546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618343  Sterimol/B1: 3.55256  Sterimol/B2: 3.69383  Sterimol/B3: 4.6662
  Sterimol/B4: 8.00448  Sterimol/L: 15.0394 
 
 Surface and Volume Properties
  Accessible surface: 596.519  Positive charged surface: 245.079  Negative charged surface: 347.208  Volume: 348.5
  Hydrophobic surface: 483.819  Hydrophilic surface: 112.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02338631
NCID-ZINC01711659