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CHEMBLOCK-ZINC02857478

 MMsINC code: MMs00533892
Type: Neutral
Formula: C12H19N5S
SMILES:   S(CCCC)C1=NN1c1nc(nc(C)c1CC)N
InChI:   InChI=1/C12H19N5S/c1-4-6-7-18-12-16-17(12)10-9(5-2)8(3)14-11(13)15-10/h4-7H2,1-3H3,(H2,13,14,15)

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Potential Energy
Epot(MMFF94)=81.9091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.385 g/mol  logS: -4.45437  SlogP: 2.55389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228436  Sterimol/B1: 2.58216  Sterimol/B2: 2.92553  Sterimol/B3: 5.13848
  Sterimol/B4: 5.55979  Sterimol/L: 17.4017 
 
 Surface and Volume Properties
  Accessible surface: 542.741  Positive charged surface: 367.474  Negative charged surface: 175.267  Volume: 262.125
  Hydrophobic surface: 312.215  Hydrophilic surface: 230.526
 
 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.