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ENAMINE-ZINC04933172

 MMsINC code: MMs01566460
Type: Neutral
Formula: C11H9N5OS
SMILES:   S(CC(=O)Nc1cc(ccc1)C#N)c1[nH]ncn1
InChI:   InChI=1/C11H9N5OS/c12-5-8-2-1-3-9(4-8)15-10(17)6-18-11-13-7-14-16-11/h1-4,7H,6H2,(H,15,17)(H,13,14,16)

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Potential Energy
Epot(MMFF94)=57.1111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.293 g/mol  logS: -3.95388  SlogP: 1.40718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148244  Sterimol/B1: 2.48411  Sterimol/B2: 2.79311  Sterimol/B3: 2.85807
  Sterimol/B4: 6.65457  Sterimol/L: 15.7289 
 
 Surface and Volume Properties
  Accessible surface: 476.982  Positive charged surface: 277.318  Negative charged surface: 199.664  Volume: 227.625
  Hydrophobic surface: 198.564  Hydrophilic surface: 278.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.