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ASINEX-ZINC04566319

 MMsINC code: MMs00352635
Type: Neutral
Formula: C9H11N3OS
SMILES:   S(\C(=N/N=C/c1ccccc1O)\N)C
InChI:   InChI=1/C9H11N3OS/c1-14-9(10)12-11-6-7-4-2-3-5-8(7)13/h2-6,13H,1H3,(H2,10,12)/b11-6+

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Potential Energy
Epot(MMFF94)=36.0415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.273 g/mol  logS: -2.6569  SlogP: 1.4038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00856465  Sterimol/B1: 2.36566  Sterimol/B2: 2.38364  Sterimol/B3: 2.77468
  Sterimol/B4: 5.50212  Sterimol/L: 13.8789 
 
 Surface and Volume Properties
  Accessible surface: 421.016  Positive charged surface: 252.852  Negative charged surface: 168.164  Volume: 196.625
  Hydrophobic surface: 261.9  Hydrophilic surface: 159.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.