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IFLAB-ZINC00048045

 MMsINC code: MMs01972312
Type: Neutral
Formula: C9H11N3OS
SMILES:   S=C(N\N=C(\C)/c1ccc(O)cc1)N
InChI:   InChI=1/C9H11N3OS/c1-6(11-12-9(10)14)7-2-4-8(13)5-3-7/h2-5,13H,1H3,(H3,10,12,14)/b11-6+

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Potential Energy
Epot(MMFF94)=40.4879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.273 g/mol  logS: -2.51517  SlogP: 0.9494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101912  Sterimol/B1: 2.00323  Sterimol/B2: 2.39614  Sterimol/B3: 2.50442
  Sterimol/B4: 6.318  Sterimol/L: 14.3481 
 
 Surface and Volume Properties
  Accessible surface: 418.951  Positive charged surface: 218.941  Negative charged surface: 200.01  Volume: 194
  Hydrophobic surface: 202.903  Hydrophilic surface: 216.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.