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MAYBRIDGE-ZINC00089327

 MMsINC code: MMs02129933
Type: Tautomer
Formula: C9H12ClN5
SMILES:   Clc1cccc(C)c1NC(NC(N)=N)=N
InChI:   InChI=1/C9H12ClN5/c1-5-3-2-4-6(10)7(5)14-9(13)15-8(11)12/h2-4H,1H3,(H6,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.683 g/mol  logS: -3.05899  SlogP: 1.47816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137208  Sterimol/B1: 2.35083  Sterimol/B2: 2.93907  Sterimol/B3: 3.80098
  Sterimol/B4: 7.22843  Sterimol/L: 12.9076 
 
 Surface and Volume Properties
  Accessible surface: 421.471  Positive charged surface: 238.258  Negative charged surface: 183.213  Volume: 203.25
  Hydrophobic surface: 241.863  Hydrophilic surface: 179.608
 
 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:


MMs02129932
MAYBRIDGE-ZINC00089327