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NCID-ZINC04934700

 MMsINC code: MMs02417316
Type: Neutral
Formula: C11H14N6OS
SMILES:   S(C(N)=N)c1nc(nc(C)c1CCC#N)NC(=O)C
InChI:   InChI=1/C11H14N6OS/c1-6-8(4-3-5-12)9(19-10(13)14)17-11(15-6)16-7(2)18/h3-4H2,1-2H3,(H3,13,14)(H,15,16,17,18)

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Potential Energy
Epot(MMFF94)=27.9763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.34 g/mol  logS: -3.57458  SlogP: 1.18514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442399  Sterimol/B1: 2.16344  Sterimol/B2: 3.33685  Sterimol/B3: 3.86125
  Sterimol/B4: 7.33555  Sterimol/L: 14.6891 
 
 Surface and Volume Properties
  Accessible surface: 489.679  Positive charged surface: 320.935  Negative charged surface: 168.744  Volume: 250.75
  Hydrophobic surface: 211.885  Hydrophilic surface: 277.794
 
 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.