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NCID-ZINC06040856

 MMsINC code: MMs02519120
Type: Neutral
Formula: C16H9N5S
SMILES:   s1c2c(nc1-c1ccc(N=NC(C#N)C#N)cc1)cccc2
InChI:   InChI=1/C16H9N5S/c17-9-13(10-18)21-20-12-7-5-11(6-8-12)16-19-14-3-1-2-4-15(14)22-16/h1-8,13H/b21-20+

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Potential Energy
Epot(MMFF94)=66.0336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.349 g/mol  logS: -5.57933  SlogP: 4.46277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101086  Sterimol/B1: 2.70165  Sterimol/B2: 3.38229  Sterimol/B3: 3.76026
  Sterimol/B4: 5.52158  Sterimol/L: 17.9572 
 
 Surface and Volume Properties
  Accessible surface: 552.024  Positive charged surface: 260.453  Negative charged surface: 291.572  Volume: 280.625
  Hydrophobic surface: 371.085  Hydrophilic surface: 180.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.