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ASINEX-ZINC04577686

 MMsINC code: MMs00353318
Type: Neutral
Formula: C15H12N6S
SMILES:   s1cccc1/C(=N\Nc1nc2[nH]c3c(c2nn1)cccc3)/C
InChI:   InChI=1/C15H12N6S/c1-9(12-7-4-8-22-12)18-20-15-17-14-13(19-21-15)10-5-2-3-6-11(10)16-14/h2-8H,1H3,(H2,16,17,20,21)/b18-9+

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Potential Energy
Epot(MMFF94)=92.4975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.369 g/mol  logS: -5.48704  SlogP: 3.4037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00214347  Sterimol/B1: 1.9771  Sterimol/B2: 2.19327  Sterimol/B3: 2.51195
  Sterimol/B4: 6.96804  Sterimol/L: 18.6712 
 
 Surface and Volume Properties
  Accessible surface: 545.867  Positive charged surface: 273.139  Negative charged surface: 266.32  Volume: 278.375
  Hydrophobic surface: 422.191  Hydrophilic surface: 123.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.