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CHEMBLOCK-ZINC00611505

 MMsINC code: MMs00505621
Type: Neutral
Formula: C9H13N5S
SMILES:   S(C)C1=NN1c1nc(nc(C)c1CC)N
InChI:   InChI=1/C9H13N5S/c1-4-6-5(2)11-8(10)12-7(6)14-9(13-14)15-3/h4H2,1-3H3,(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=80.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.304 g/mol  logS: -3.41017  SlogP: 1.38359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492414  Sterimol/B1: 2.08163  Sterimol/B2: 2.55304  Sterimol/B3: 3.79725
  Sterimol/B4: 8.11501  Sterimol/L: 13.7681 
 
 Surface and Volume Properties
  Accessible surface: 449.788  Positive charged surface: 275.385  Negative charged surface: 174.403  Volume: 211.875
  Hydrophobic surface: 237.138  Hydrophilic surface: 212.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.