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ENAMINE-ZINC05424794

 MMsINC code: MMs01611439
Type: Neutral
Formula: C12H8N4OS
SMILES:   s1ccnc1NC(=O)c1nc2c(nc1)cccc2
InChI:   InChI=1/C12H8N4OS/c17-11(16-12-13-5-6-18-12)10-7-14-8-3-1-2-4-9(8)15-10/h1-7H,(H,13,16,17)

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Potential Energy
Epot(MMFF94)=74.3457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.289 g/mol  logS: -2.27836  SlogP: 2.3386  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.34954e-07  Sterimol/B1: 2.17837  Sterimol/B2: 2.19163  Sterimol/B3: 3.6271
  Sterimol/B4: 4.83093  Sterimol/L: 15.7897 
 
 Surface and Volume Properties
  Accessible surface: 447.183  Positive charged surface: 257.157  Negative charged surface: 190.026  Volume: 220.375
  Hydrophobic surface: 333.568  Hydrophilic surface: 113.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.