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CHEMBRIDGE-ZINC00314484

 MMsINC code: MMs00607191
Type: Neutral
Formula: C9H8N4O2S
SMILES:   s1nc(nc1N)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H8N4O2S/c10-9-11-8(12-16-9)5-6-1-3-7(4-2-6)13(14)15/h1-4H,5H2,(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=51.9844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.255 g/mol  logS: -3.46895  SlogP: 1.61927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117158  Sterimol/B1: 2.48246  Sterimol/B2: 3.65007  Sterimol/B3: 3.79268
  Sterimol/B4: 5.32709  Sterimol/L: 13.0736 
 
 Surface and Volume Properties
  Accessible surface: 423.75  Positive charged surface: 250.908  Negative charged surface: 172.843  Volume: 195.625
  Hydrophobic surface: 228.266  Hydrophilic surface: 195.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.