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ASINEX-ZINC00414342

 MMsINC code: MMs00130471
Type: Neutral
Formula: C11H14N6OS
SMILES:   S(CC(=O)N1CCCC1)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C11H14N6OS/c12-9-8-10(14-6-13-9)16-11(15-8)19-5-7(18)17-3-1-2-4-17/h6H,1-5H2,(H3,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=34.7657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.34 g/mol  logS: -3.74618  SlogP: 0.6496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170105  Sterimol/B1: 2.69638  Sterimol/B2: 2.9718  Sterimol/B3: 4.58415
  Sterimol/B4: 4.60463  Sterimol/L: 16.4244 
 
 Surface and Volume Properties
  Accessible surface: 501.228  Positive charged surface: 373.579  Negative charged surface: 127.648  Volume: 245.5
  Hydrophobic surface: 241.239  Hydrophilic surface: 259.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.