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NCID-ZINC05518658

 MMsINC code: MMs02469707
Type: Neutral
Formula: C12H13N5OS
SMILES:   S=C(n1nc(C)c(N=Nc2ccc(O)cc2)c1C)N
InChI:   InChI=1/C12H13N5OS/c1-7-11(8(2)17(16-7)12(13)19)15-14-9-3-5-10(18)6-4-9/h3-6,18H,1-2H3,(H2,13,19)/b15-14+

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Potential Energy
Epot(MMFF94)=106.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.336 g/mol  logS: -3.26047  SlogP: 2.71264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00870727  Sterimol/B1: 2.26689  Sterimol/B2: 2.4748  Sterimol/B3: 2.51079
  Sterimol/B4: 7.1386  Sterimol/L: 16.0328 
 
 Surface and Volume Properties
  Accessible surface: 499.899  Positive charged surface: 279.098  Negative charged surface: 220.801  Volume: 248.875
  Hydrophobic surface: 302.845  Hydrophilic surface: 197.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.