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ENAMINE-ZINC03591843

 MMsINC code: MMs01518964
Type: Neutral
Formula: C12H17N3OS
SMILES:   s1cc(nc1N)-c1cc(n(CCOC)c1C)C
InChI:   InChI=1/C12H17N3OS/c1-8-6-10(11-7-17-12(13)14-11)9(2)15(8)4-5-16-3/h6-7H,4-5H2,1-3H3,(H2,13,14)

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Potential Energy
Epot(MMFF94)=25.2509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.354 g/mol  logS: -2.07896  SlogP: 2.72344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602186  Sterimol/B1: 2.46283  Sterimol/B2: 3.13108  Sterimol/B3: 3.20397
  Sterimol/B4: 6.94881  Sterimol/L: 14.7842 
 
 Surface and Volume Properties
  Accessible surface: 488.198  Positive charged surface: 329.388  Negative charged surface: 153.245  Volume: 247.75
  Hydrophobic surface: 379.331  Hydrophilic surface: 108.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.