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ACROSORGANICS-ZINC04336463

 MMsINC code: MMs00018240
Type: Tautomer
Formula: C11H15N5S
SMILES:   S=C(Nc1ccccc1)NC(NN=C(C)C)=N
InChI:   InChI=1/C11H15N5S/c1-8(2)15-16-10(12)14-11(17)13-9-6-4-3-5-7-9/h3-7H,1-2H3,(H4,12,13,14,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.342 g/mol  logS: -3.6452  SlogP: 1.89317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168988  Sterimol/B1: 2.46115  Sterimol/B2: 2.52783  Sterimol/B3: 3.12844
  Sterimol/B4: 5.05943  Sterimol/L: 16.7364 
 
 Surface and Volume Properties
  Accessible surface: 491.03  Positive charged surface: 293.254  Negative charged surface: 197.776  Volume: 236.25
  Hydrophobic surface: 332.868  Hydrophilic surface: 158.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs00018239
ACROSORGANICS-ZINC04336463