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ASINEX-ZINC04725760

 MMsINC code: MMs00366239
Type: Neutral
Formula: C7H9N3O3S
SMILES:   s1ccnc1NC(=O)C(=O)NCCO
InChI:   InChI=1/C7H9N3O3S/c11-3-1-8-5(12)6(13)10-7-9-2-4-14-7/h2,4,11H,1,3H2,(H,8,12)(H,9,10,13)

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Potential Energy
Epot(MMFF94)=33.6172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.233 g/mol  logS: -1.02837  SlogP: -0.8099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161097  Sterimol/B1: 2.51307  Sterimol/B2: 2.52557  Sterimol/B3: 2.77753
  Sterimol/B4: 4.97128  Sterimol/L: 14.6186 
 
 Surface and Volume Properties
  Accessible surface: 416.409  Positive charged surface: 266.773  Negative charged surface: 149.636  Volume: 180.375
  Hydrophobic surface: 240.794  Hydrophilic surface: 175.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.