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MAYBRIDGE-ZINC00089377

 MMsINC code: MMs02129951
Type: Tautomer
Formula: C8H9Cl2N5
SMILES:   Clc1c(NC(NC(N)=N)=N)cccc1Cl
InChI:   InChI=1/C8H9Cl2N5/c9-4-2-1-3-5(6(4)10)14-8(13)15-7(11)12/h1-3H,(H6,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.101 g/mol  logS: -3.63281  SlogP: 1.82314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026259  Sterimol/B1: 2.12982  Sterimol/B2: 2.53731  Sterimol/B3: 3.25782
  Sterimol/B4: 6.43733  Sterimol/L: 13.8583 
 
 Surface and Volume Properties
  Accessible surface: 418.115  Positive charged surface: 205.554  Negative charged surface: 212.561  Volume: 198.25
  Hydrophobic surface: 233.504  Hydrophilic surface: 184.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02129950
MAYBRIDGE-ZINC00089377