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CHEMBRIDGE-ZINC02912211

 MMsINC code: MMs00740805
Type: Neutral
Formula: C10H13N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)NC1CCCC1
InChI:   InChI=1/C10H13N3O2S/c14-8(12-7-3-1-2-4-7)9(15)13-10-11-5-6-16-10/h5-7H,1-4H2,(H,12,14)(H,11,13,15)

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Potential Energy
Epot(MMFF94)=35.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.299 g/mol  logS: -2.18683  SlogP: 1.1404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04254  Sterimol/B1: 2.46895  Sterimol/B2: 2.85119  Sterimol/B3: 3.78591
  Sterimol/B4: 4.61926  Sterimol/L: 15.5741 
 
 Surface and Volume Properties
  Accessible surface: 460.006  Positive charged surface: 295.352  Negative charged surface: 164.654  Volume: 214.75
  Hydrophobic surface: 343.226  Hydrophilic surface: 116.78
 
 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.