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IBS-ZINC02229757

 MMsINC code: MMs01809918
Type: Neutral
Formula: C9H13N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)NCCCC
InChI:   InChI=1/C9H13N3O2S/c1-2-3-4-10-7(13)8(14)12-9-11-5-6-15-9/h5-6H,2-4H2,1H3,(H,10,13)(H,11,12,14)

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Potential Energy
Epot(MMFF94)=28.1695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.288 g/mol  logS: -2.27511  SlogP: 0.9979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125844  Sterimol/B1: 2.37608  Sterimol/B2: 2.37636  Sterimol/B3: 2.91693
  Sterimol/B4: 4.4722  Sterimol/L: 16.8759 
 
 Surface and Volume Properties
  Accessible surface: 454.242  Positive charged surface: 301.787  Negative charged surface: 152.455  Volume: 208.125
  Hydrophobic surface: 298.476  Hydrophilic surface: 155.766
 
 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.