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MAYBRIDGE-ZINC00090042

 MMsINC code: MMs02130108
Type: Tautomer
Formula: C9H9ClN6
SMILES:   Clc1cc(C#N)c(NC(NC(N)=N)=N)cc1
InChI:   InChI=1/C9H9ClN6/c10-6-1-2-7(5(3-6)4-11)15-9(14)16-8(12)13/h1-3H,(H6,12,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.666 g/mol  logS: -3.24945  SlogP: 1.04142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261881  Sterimol/B1: 2.14963  Sterimol/B2: 2.54585  Sterimol/B3: 3.26401
  Sterimol/B4: 7.19278  Sterimol/L: 14.2336 
 
 Surface and Volume Properties
  Accessible surface: 432.403  Positive charged surface: 221.163  Negative charged surface: 211.24  Volume: 202.625
  Hydrophobic surface: 174.972  Hydrophilic surface: 257.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs02130107
MAYBRIDGE-ZINC00090042