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ASINEX-ZINC01670202

 MMsINC code: MMs00255648
Type: Neutral
Formula: C8H9N5S
SMILES:   S(CC=C)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C8H9N5S/c1-2-3-14-8-12-5-6(9)10-4-11-7(5)13-8/h2,4H,1,3H2,(H3,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=19.2191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.261 g/mol  logS: -3.62345  SlogP: 1.2132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264991  Sterimol/B1: 2.33529  Sterimol/B2: 3.28757  Sterimol/B3: 3.95735
  Sterimol/B4: 4.69744  Sterimol/L: 14.1932 
 
 Surface and Volume Properties
  Accessible surface: 410.483  Positive charged surface: 276.584  Negative charged surface: 133.899  Volume: 184.375
  Hydrophobic surface: 128.304  Hydrophilic surface: 282.179
 
 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.