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KEYORGANICS-ZINC03883784

 MMsINC code: MMs02114204
Type: Neutral
Formula: C12H9N3S
SMILES:   s1c(cnc1-c1ccccc1)-c1n[nH]cc1
InChI:   InChI=1/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)

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Potential Energy
Epot(MMFF94)=48.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.291 g/mol  logS: -3.74019  SlogP: 3.2002  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.09363e-07  Sterimol/B1: 2.1782  Sterimol/B2: 2.1918  Sterimol/B3: 3.5607
  Sterimol/B4: 4.37554  Sterimol/L: 15.0285 
 
 Surface and Volume Properties
  Accessible surface: 441.112  Positive charged surface: 240.092  Negative charged surface: 201.02  Volume: 213.625
  Hydrophobic surface: 324.711  Hydrophilic surface: 116.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.