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NCID-ZINC05493314

 MMsINC code: MMs02466742
Type: Neutral
Formula: C9H10N6O2S
SMILES:   S1(=O)(=O)NC(N)=C(N=Nc2ccccc2)C(=N1)N
InChI:   InChI=1/C9H10N6O2S/c10-8-7(9(11)15-18(16,17)14-8)13-12-6-4-2-1-3-5-6/h1-5,14H,10H2,(H2,11,15)/b13-12+

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Potential Energy
Epot(MMFF94)=20.8647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.285 g/mol  logS: -2.28061  SlogP: 0.1033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210731  Sterimol/B1: 2.61768  Sterimol/B2: 3.62834  Sterimol/B3: 4.00529
  Sterimol/B4: 4.93598  Sterimol/L: 14.5125 
 
 Surface and Volume Properties
  Accessible surface: 447.67  Positive charged surface: 235.578  Negative charged surface: 212.092  Volume: 215.25
  Hydrophobic surface: 205.098  Hydrophilic surface: 242.572
 
 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.