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ASINEX-ZINC04035960

 MMsINC code: MMs00297815
Type: Tautomer
Formula: C11H9N3S
SMILES:   s1cncc1-c1nc2c(n1C)cccc2
InChI:   InChI=1/C11H9N3S/c1-14-9-5-3-2-4-8(9)13-11(14)10-6-12-7-15-10/h2-7H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.28 g/mol  logS: -3.22268  SlogP: 3.056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010067  Sterimol/B1: 2.15911  Sterimol/B2: 2.52622  Sterimol/B3: 2.62151
  Sterimol/B4: 6.38814  Sterimol/L: 13.3344 
 
 Surface and Volume Properties
  Accessible surface: 401.635  Positive charged surface: 261.072  Negative charged surface: 140.563  Volume: 197.375
  Hydrophobic surface: 331.052  Hydrophilic surface: 70.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00297814
ASINEX-ZINC04035960