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ENAMINE-ZINC06606619

 MMsINC code: MMs01685089
Type: Neutral
Formula: C16H14N4OS
SMILES:   s1ccnc1NC(=O)c1n(nc(c1)C1CC1)-c1ccccc1
InChI:   InChI=1/C16H14N4OS/c21-15(18-16-17-8-9-22-16)14-10-13(11-6-7-11)19-20(14)12-4-2-1-3-5-12/h1-5,8-11H,6-7H2,(H,17,18,21)

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Potential Energy
Epot(MMFF94)=71.7944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.381 g/mol  logS: -3.74796  SlogP: 3.4585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541146  Sterimol/B1: 2.4329  Sterimol/B2: 3.02764  Sterimol/B3: 3.19729
  Sterimol/B4: 10.4198  Sterimol/L: 15.0381 
 
 Surface and Volume Properties
  Accessible surface: 556.206  Positive charged surface: 308.822  Negative charged surface: 247.385  Volume: 287.125
  Hydrophobic surface: 432.599  Hydrophilic surface: 123.607
 
 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.