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CHEMBRIDGE-ZINC04842721

 MMsINC code: MMs00800070
Type: Neutral
Formula: C13H11N3S
SMILES:   s1c2c(nc1-c1cc(N)cc(N)c1)cccc2
InChI:   InChI=1/C13H11N3S/c14-9-5-8(6-10(15)7-9)13-16-11-3-1-2-4-12(11)17-13/h1-7H,14-15H2

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Potential Energy
Epot(MMFF94)=59.1507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.318 g/mol  logS: -4.19741  SlogP: 3.1277  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.02625e-07  Sterimol/B1: 2.18499  Sterimol/B2: 2.18501  Sterimol/B3: 3.75368
  Sterimol/B4: 5.34042  Sterimol/L: 14.0732 
 
 Surface and Volume Properties
  Accessible surface: 456.941  Positive charged surface: 267.673  Negative charged surface: 189.268  Volume: 226.875
  Hydrophobic surface: 309.893  Hydrophilic surface: 147.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.