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ASINEX-ZINC04114704

 MMsINC code: MMs00304557
Type: Neutral
Formula: C14H12N4S
SMILES:   S1C(=N)C(C#N)C(C(C#N)=C1N)c1ccccc1C
InChI:   InChI=1/C14H12N4S/c1-8-4-2-3-5-9(8)12-10(6-15)13(17)19-14(18)11(12)7-16/h2-5,10,12,17H,18H2,1H3/b17-13-/t10-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=70.8165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.344 g/mol  logS: -3.74097  SlogP: 2.63636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301263  Sterimol/B1: 2.70794  Sterimol/B2: 2.84667  Sterimol/B3: 5.9991
  Sterimol/B4: 6.37008  Sterimol/L: 11.7405 
 
 Surface and Volume Properties
  Accessible surface: 451.443  Positive charged surface: 226.181  Negative charged surface: 225.262  Volume: 248
  Hydrophobic surface: 199.946  Hydrophilic surface: 251.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00304558
ASINEX-ZINC04114704