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NCID-ZINC04353720

 MMsINC code: MMs02383927
Type: Neutral
Formula: C7H9N5S
SMILES:   S(C)c1nc(NC)c2c([nH]nc2)n1
InChI:   InChI=1/C7H9N5S/c1-8-5-4-3-9-12-6(4)11-7(10-5)13-2/h3H,1-2H3,(H2,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=16.8379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.25 g/mol  logS: -3.06582  SlogP: 1.1165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225304  Sterimol/B1: 2.37499  Sterimol/B2: 2.37546  Sterimol/B3: 2.4462
  Sterimol/B4: 7.19635  Sterimol/L: 11.6031 
 
 Surface and Volume Properties
  Accessible surface: 382.579  Positive charged surface: 274.304  Negative charged surface: 102.188  Volume: 174.75
  Hydrophobic surface: 231.954  Hydrophilic surface: 150.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.