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ASINEX-ZINC04880124

 MMsINC code: MMs00392631
Type: Neutral
Formula: C9H15N3O2S
SMILES:   s1c(cnc1NC(=O)CNCCOC)C
InChI:   InChI=1/C9H15N3O2S/c1-7-5-11-9(15-7)12-8(13)6-10-3-4-14-2/h5,10H,3-4,6H2,1-2H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=49.3242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.304 g/mol  logS: -1.28131  SlogP: 0.62602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209142  Sterimol/B1: 2.67734  Sterimol/B2: 2.88852  Sterimol/B3: 3.41517
  Sterimol/B4: 4.28005  Sterimol/L: 16.4933 
 
 Surface and Volume Properties
  Accessible surface: 480.965  Positive charged surface: 367.679  Negative charged surface: 113.286  Volume: 214.875
  Hydrophobic surface: 384.537  Hydrophilic surface: 96.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.