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PUBCHEM-ZINC05341893

 MMsINC code: MMs03244765
Type: Neutral
Formula: C7H5Cl3N4
SMILES:   Clc1nc(Cl)nc2n(CC)c(Cl)nc12
InChI:   InChI=1/C7H5Cl3N4/c1-2-14-5-3(11-7(14)10)4(8)12-6(9)13-5/h2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.504 g/mol  logS: -5.41077  SlogP: 3.0728  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0799265  Sterimol/B1: 2.07741  Sterimol/B2: 3.39539  Sterimol/B3: 4.4373
  Sterimol/B4: 5.68589  Sterimol/L: 10.9125 
 
 Surface and Volume Properties
  Accessible surface: 408.037  Positive charged surface: 138.53  Negative charged surface: 269.507  Volume: 186.125
  Hydrophobic surface: 308.979  Hydrophilic surface: 99.058
 
 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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Ions/Tautomers related molecules: no related molecules available.