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NCID-ZINC04715198

 MMsINC code: MMs02396147
Type: Neutral
Formula: C7H9N5O3S
SMILES:   S(=O)(=O)(N(C)C)c1[nH]c2c(n1)N=CNC2=O
InChI:   InChI=1/C7H9N5O3S/c1-12(2)16(14,15)7-10-4-5(11-7)8-3-9-6(4)13/h3H,1-2H3,(H2,8,9,10,11,13)

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Potential Energy
Epot(MMFF94)=-0.745833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.247 g/mol  logS: -1.67143  SlogP: -0.9368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903346  Sterimol/B1: 2.20117  Sterimol/B2: 2.70642  Sterimol/B3: 4.43002
  Sterimol/B4: 5.36881  Sterimol/L: 11.969 
 
 Surface and Volume Properties
  Accessible surface: 410.908  Positive charged surface: 280.237  Negative charged surface: 130.671  Volume: 190.125
  Hydrophobic surface: 171.693  Hydrophilic surface: 239.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.