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MDPI-ZINC04262762

 MMsINC code: MMs02184927
Type: Tautomer
Formula: C15H8Cl3N5
SMILES:   Clc1cc(Cl)cc(Cl)c1N\N=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C15H8Cl3N5/c16-8-5-9(17)14(10(18)6-8)23-22-13(7-19)15-20-11-3-1-2-4-12(11)21-15/h1-6,23H,(H,20,21)/b22-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.623 g/mol  logS: -6.13747  SlogP: 4.86288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00296941  Sterimol/B1: 2.39417  Sterimol/B2: 2.80179  Sterimol/B3: 2.95136
  Sterimol/B4: 7.39377  Sterimol/L: 17.3141 
 
 Surface and Volume Properties
  Accessible surface: 557.834  Positive charged surface: 203.051  Negative charged surface: 354.783  Volume: 294.25
  Hydrophobic surface: 446.829  Hydrophilic surface: 111.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02184926
MDPI-ZINC04262762