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CHEMDIV-ZINC06823850

 MMsINC code: MMs01044769
Type: Tautomer
Formula: C9H7N5S
SMILES:   s1c2c(nc1Cc1[nH]nnn1)cccc2
InChI:   InChI=1/C9H7N5S/c1-2-4-7-6(3-1)10-9(15-7)5-8-11-13-14-12-8/h1-4H,5H2,(H,11,12,13,14)

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Potential Energy
Epot(MMFF94)=34.0039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.256 g/mol  logS: -1.48714  SlogP: 1.40017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826565  Sterimol/B1: 3.04385  Sterimol/B2: 3.46791  Sterimol/B3: 3.52846
  Sterimol/B4: 4.74651  Sterimol/L: 12.7323 
 
 Surface and Volume Properties
  Accessible surface: 404.223  Positive charged surface: 187.421  Negative charged surface: 182.7  Volume: 183.875
  Hydrophobic surface: 290.966  Hydrophilic surface: 113.257
 
 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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MMs01044768
CHEMDIV-ZINC06823850