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PHARMEK-ZINC01242688

 MMsINC code: MMs02618842
Type: Neutral
Formula: C11H9N5OS
SMILES:   S=C1NC(=O)c2nc3cc(C)c(N)cc3nc2N1
InChI:   InChI=1/C11H9N5OS/c1-4-2-6-7(3-5(4)12)14-9-8(13-6)10(17)16-11(18)15-9/h2-3H,12H2,1H3,(H2,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=56.5123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.293 g/mol  logS: -2.81759  SlogP: 0.96062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00523096  Sterimol/B1: 2.33633  Sterimol/B2: 2.51199  Sterimol/B3: 3.20062
  Sterimol/B4: 5.33126  Sterimol/L: 14.504 
 
 Surface and Volume Properties
  Accessible surface: 441.441  Positive charged surface: 236.722  Negative charged surface: 204.718  Volume: 216.5
  Hydrophobic surface: 150.784  Hydrophilic surface: 290.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.