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PUBCHEM-ZINC06187357

 MMsINC code: MMs03588542
Type: Neutral
Formula: C12H17N5OS
SMILES:   s1cc(nc1C(N)CC)C(=O)NCCc1[nH]cnc1
InChI:   InChI=1/C12H17N5OS/c1-2-9(13)12-17-10(6-19-12)11(18)15-4-3-8-5-14-7-16-8/h5-7,9H,2-4,13H2,1H3,(H,14,16)(H,15,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=32.3463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.368 g/mol  logS: -1.16579  SlogP: 1.34397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049976  Sterimol/B1: 2.29148  Sterimol/B2: 3.20565  Sterimol/B3: 4.03517
  Sterimol/B4: 7.25202  Sterimol/L: 17.0153 
 
 Surface and Volume Properties
  Accessible surface: 536.315  Positive charged surface: 385.335  Negative charged surface: 150.98  Volume: 261.875
  Hydrophobic surface: 360.306  Hydrophilic surface: 176.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03588543
PUBCHEM-ZINC06187357