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IBS-ZINC02207902

 MMsINC code: MMs01803111
Type: Neutral
Formula: C9H13N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)NC(CC)C
InChI:   InChI=1/C9H13N3O2S/c1-3-6(2)11-7(13)8(14)12-9-10-4-5-15-9/h4-6H,3H2,1-2H3,(H,11,13)(H,10,12,14)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=32.1548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.288 g/mol  logS: -2.0871  SlogP: 0.9963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550598  Sterimol/B1: 2.25884  Sterimol/B2: 2.54225  Sterimol/B3: 3.79743
  Sterimol/B4: 5.88082  Sterimol/L: 14.3366 
 
 Surface and Volume Properties
  Accessible surface: 442.047  Positive charged surface: 276.584  Negative charged surface: 165.463  Volume: 208
  Hydrophobic surface: 282.913  Hydrophilic surface: 159.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.