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ASINEX-ZINC00137992

 MMsINC code: MMs00081250
Type: Neutral
Formula: C15H14N4S
SMILES:   S1C(=N)C(C#N)C(C(C#N)=C1N)c1cc(ccc1C)C
InChI:   InChI=1/C15H14N4S/c1-8-3-4-9(2)10(5-8)13-11(6-16)14(18)20-15(19)12(13)7-17/h3-5,11,13,18H,19H2,1-2H3/b18-14+/t11-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=64.9365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.371 g/mol  logS: -4.21489  SlogP: 2.94478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.395289  Sterimol/B1: 2.14229  Sterimol/B2: 4.59331  Sterimol/B3: 4.81129
  Sterimol/B4: 7.60561  Sterimol/L: 11.3985 
 
 Surface and Volume Properties
  Accessible surface: 476.437  Positive charged surface: 236.605  Negative charged surface: 239.832  Volume: 266.375
  Hydrophobic surface: 224.314  Hydrophilic surface: 252.123
 
 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


MMs00081251
ASINEX-ZINC00137992