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NCID-ZINC01676161

 MMsINC code: MMs02311391
Type: Neutral
Formula: C8H7N3O2S
SMILES:   s1cc(nc1C)C1=CNC(=O)NC1=O
InChI:   InChI=1/C8H7N3O2S/c1-4-10-6(3-14-4)5-2-9-8(13)11-7(5)12/h2-3H,1H3,(H2,9,11,12,13)

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Potential Energy
Epot(MMFF94)=4.41784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.229 g/mol  logS: -1.20538  SlogP: 0.63182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0090916  Sterimol/B1: 2.19025  Sterimol/B2: 2.51184  Sterimol/B3: 3.08845
  Sterimol/B4: 4.8614  Sterimol/L: 12.707 
 
 Surface and Volume Properties
  Accessible surface: 372.493  Positive charged surface: 192.391  Negative charged surface: 180.102  Volume: 169.625
  Hydrophobic surface: 217.922  Hydrophilic surface: 154.571
 
 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.