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PUBCHEM-ZINC05891290

 MMsINC code: MMs03431806
Type: Neutral
Formula: C13H13N5OS
SMILES:   S(Cc1c2c([nH]c1C)NC(=NC2=O)N)c1ccncc1
InChI:   InChI=1/C13H13N5OS/c1-7-9(6-20-8-2-4-15-5-3-8)10-11(16-7)17-13(14)18-12(10)19/h2-5H,6H2,1H3,(H4,14,16,17,18,19)

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Potential Energy
Epot(MMFF94)=24.1614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.347 g/mol  logS: -2.73769  SlogP: 2.15722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669975  Sterimol/B1: 2.17923  Sterimol/B2: 3.80335  Sterimol/B3: 3.90755
  Sterimol/B4: 7.49525  Sterimol/L: 15.3145 
 
 Surface and Volume Properties
  Accessible surface: 497.229  Positive charged surface: 324.623  Negative charged surface: 172.607  Volume: 255.375
  Hydrophobic surface: 266.66  Hydrophilic surface: 230.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.