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ASINEX-ZINC04520763

 MMsINC code: MMs00348431
Type: Neutral
Formula: C15H19N5OS
SMILES:   s1c2c(nc1NC=1NCN(CN=1)CC1OCCC1)cccc2
InChI:   InChI=1/C15H19N5OS/c1-2-6-13-12(5-1)18-15(22-13)19-14-16-9-20(10-17-14)8-11-4-3-7-21-11/h1-2,5-6,11H,3-4,7-10H2,(H2,16,17,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=14.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.417 g/mol  logS: -2.96256  SlogP: 2.0634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397653  Sterimol/B1: 3.47799  Sterimol/B2: 3.49354  Sterimol/B3: 3.77155
  Sterimol/B4: 5.88351  Sterimol/L: 17.8756 
 
 Surface and Volume Properties
  Accessible surface: 569.411  Positive charged surface: 409.71  Negative charged surface: 159.701  Volume: 295.875
  Hydrophobic surface: 439.636  Hydrophilic surface: 129.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.