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ASINEX-ZINC00061387

 MMsINC code: MMs00067044
Type: Neutral
Formula: C13H10N4OS
SMILES:   s1c2nc(ccc2c(N)c1C(=O)N)-c1ccncc1
InChI:   InChI=1/C13H10N4OS/c14-10-8-1-2-9(7-3-5-16-6-4-7)17-13(8)19-11(10)12(15)18/h1-6H,14H2,(H2,15,18)

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Potential Energy
Epot(MMFF94)=57.2528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.316 g/mol  logS: -3.65463  SlogP: 2.0394  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.63357e-07  Sterimol/B1: 2.18351  Sterimol/B2: 2.18649  Sterimol/B3: 2.51203
  Sterimol/B4: 6.03787  Sterimol/L: 14.8915 
 
 Surface and Volume Properties
  Accessible surface: 456.472  Positive charged surface: 272.831  Negative charged surface: 172.57  Volume: 237.875
  Hydrophobic surface: 274.292  Hydrophilic surface: 182.18
 
 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.