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CHEMBRIDGE-ZINC02877824

 MMsINC code: MMs00732526
Type: Neutral
Formula: C10H15N5S
SMILES:   SC1=NN1c1nc(nc(C)c1CCCC)N
InChI:   InChI=1/C10H15N5S/c1-3-4-5-7-6(2)12-9(11)13-8(7)15-10(16)14-15/h3-5H2,1-2H3,(H,14,16)(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=81.2836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.331 g/mol  logS: -4.43719  SlogP: 1.73059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100134  Sterimol/B1: 2.12052  Sterimol/B2: 4.0766  Sterimol/B3: 5.24405
  Sterimol/B4: 7.09173  Sterimol/L: 13.0247 
 
 Surface and Volume Properties
  Accessible surface: 472.671  Positive charged surface: 297.418  Negative charged surface: 175.253  Volume: 228.625
  Hydrophobic surface: 236.16  Hydrophilic surface: 236.511
 
 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.