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ASINEX-ZINC00526804

 MMsINC code: MMs00138058
Type: Neutral
Formula: C10H11N5OS
SMILES:   S(CC(=O)N)c1nnc(n1N)-c1ccccc1
InChI:   InChI=1/C10H11N5OS/c11-8(16)6-17-10-14-13-9(15(10)12)7-4-2-1-3-5-7/h1-5H,6,12H2,(H2,11,16)

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Potential Energy
Epot(MMFF94)=51.8749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.298 g/mol  logS: -4.55067  SlogP: 0.2363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00861611  Sterimol/B1: 2.42684  Sterimol/B2: 2.52216  Sterimol/B3: 3.68971
  Sterimol/B4: 4.26012  Sterimol/L: 16.2874 
 
 Surface and Volume Properties
  Accessible surface: 460.001  Positive charged surface: 262.886  Negative charged surface: 197.116  Volume: 221
  Hydrophobic surface: 226.422  Hydrophilic surface: 233.579
 
 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.