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ASINEX-ZINC00281817

 MMsINC code: MMs00107478
Type: Neutral
Formula: C13H13N5S
SMILES:   S(CCc1ccccc1)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C13H13N5S/c14-11-10-12(16-8-15-11)18-13(17-10)19-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=36.5672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.348 g/mol  logS: -4.95659  SlogP: 2.26987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574574  Sterimol/B1: 3.42876  Sterimol/B2: 3.61722  Sterimol/B3: 3.61753
  Sterimol/B4: 6.01657  Sterimol/L: 15.8362 
 
 Surface and Volume Properties
  Accessible surface: 509.027  Positive charged surface: 330.899  Negative charged surface: 178.128  Volume: 251.875
  Hydrophobic surface: 282.188  Hydrophilic surface: 226.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.