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NCID-ZINC01669589

 MMsINC code: MMs02305653
Type: Neutral
Formula: C8H11N5S
SMILES:   S(C)c1nc(nc2n(cnc12)CC)N
InChI:   InChI=1/C8H11N5S/c1-3-13-4-10-5-6(13)11-8(9)12-7(5)14-2/h4H,3H2,1-2H3,(H2,9,11,12)

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Potential Energy
Epot(MMFF94)=0.391121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.277 g/mol  logS: -3.34844  SlogP: 1.4167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479182  Sterimol/B1: 2.10734  Sterimol/B2: 3.48048  Sterimol/B3: 4.44404
  Sterimol/B4: 4.65337  Sterimol/L: 12.8932 
 
 Surface and Volume Properties
  Accessible surface: 407.962  Positive charged surface: 285.398  Negative charged surface: 122.564  Volume: 190.5
  Hydrophobic surface: 223.593  Hydrophilic surface: 184.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.