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ASINEX-ZINC02661419

 MMsINC code: MMs00275962
Type: Neutral
Formula: C8H13N3OS
SMILES:   s1cc(nc1N)CN1CCOCC1
InChI:   InChI=1/C8H13N3OS/c9-8-10-7(6-13-8)5-11-1-3-12-4-2-11/h6H,1-5H2,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.278 g/mol  logS: -0.89298  SlogP: 0.8239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105397  Sterimol/B1: 2.33883  Sterimol/B2: 2.58054  Sterimol/B3: 4.11072
  Sterimol/B4: 6.10683  Sterimol/L: 12.2312 
 
 Surface and Volume Properties
  Accessible surface: 391.585  Positive charged surface: 290.58  Negative charged surface: 101.004  Volume: 184.625
  Hydrophobic surface: 284.8  Hydrophilic surface: 106.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00275963
ASINEX-ZINC02661419