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ACROSORGANICS-ZINC03861415

 MMsINC code: MMs00015909
Type: Neutral
Formula: C13H12N4S
SMILES:   S=C(NNc1ccccc1)N=Nc1ccccc1
InChI:   InChI=1/C13H12N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)/b17-15+

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Potential Energy
Epot(MMFF94)=84.7408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.333 g/mol  logS: -4.25689  SlogP: 3.6719  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.86974e-07  Sterimol/B1: 2.33204  Sterimol/B2: 2.33396  Sterimol/B3: 3.48901
  Sterimol/B4: 6.91473  Sterimol/L: 16.1966 
 
 Surface and Volume Properties
  Accessible surface: 500.391  Positive charged surface: 228.855  Negative charged surface: 271.536  Volume: 247.125
  Hydrophobic surface: 396.128  Hydrophilic surface: 104.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.