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ASINEX-ZINC02207794

 MMsINC code: MMs00265304
Type: Neutral
Formula: C8H11N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)NC(C)C
InChI:   InChI=1/C8H11N3O2S/c1-5(2)10-6(12)7(13)11-8-9-3-4-14-8/h3-5H,1-2H3,(H,10,12)(H,9,11,13)

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Potential Energy
Epot(MMFF94)=32.1481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.261 g/mol  logS: -1.88533  SlogP: 0.6062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389503  Sterimol/B1: 2.35556  Sterimol/B2: 2.40515  Sterimol/B3: 3.8169
  Sterimol/B4: 4.36059  Sterimol/L: 14.2519 
 
 Surface and Volume Properties
  Accessible surface: 419.688  Positive charged surface: 260.136  Negative charged surface: 159.552  Volume: 188.75
  Hydrophobic surface: 251.936  Hydrophilic surface: 167.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.