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ENAMINE-ZINC07004000

 MMsINC code: MMs01718744
Type: Neutral
Formula: C15H14N4OS
SMILES:   s1ccnc1NC(=O)c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C15H14N4OS/c1-10-13(14(20)17-15-16-8-9-21-15)11(2)19(18-10)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,16,17,20)

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Potential Energy
Epot(MMFF94)=73.3164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.37 g/mol  logS: -3.60693  SlogP: 3.19794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587508  Sterimol/B1: 2.26148  Sterimol/B2: 2.81674  Sterimol/B3: 3.90862
  Sterimol/B4: 6.93  Sterimol/L: 16.7927 
 
 Surface and Volume Properties
  Accessible surface: 531.214  Positive charged surface: 290.943  Negative charged surface: 240.271  Volume: 276.375
  Hydrophobic surface: 451.386  Hydrophilic surface: 79.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.