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PUBCHEM-ZINC06492896

 MMsINC code: MMs03766029
Type: Ionized
Formula: C12H11N6OS-
SMILES:   s1c2CCCCc2c2c1nc(nc2O)Cc1nnn[n-]1
InChI:   InChI=1/C12H11N6OS/c19-11-10-6-3-1-2-4-7(6)20-12(10)14-8(13-11)5-9-15-17-18-16-9/h1-5H2,(H-,13,14,15,16,17,18,19)/q-1

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Potential Energy
Epot(MMFF94)=2.75052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.327 g/mol  logS: -3.03233  SlogP: 1.00861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668162  Sterimol/B1: 3.19501  Sterimol/B2: 3.52984  Sterimol/B3: 4.11244
  Sterimol/B4: 5.29487  Sterimol/L: 14.7956 
 
 Surface and Volume Properties
  Accessible surface: 478.376  Positive charged surface: 258.51  Negative charged surface: 214.115  Volume: 241.875
  Hydrophobic surface: 269.815  Hydrophilic surface: 208.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  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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Parent related molecule:


MMs03766027
PUBCHEM-ZINC06492896