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NCID-ZINC05544160

 MMsINC code: MMs02473238
Type: Neutral
Formula: C8H8N8OS
SMILES:   S=C(N\N=C/c1nc2c(nc1)NC(=NC2=O)N)N
InChI:   InChI=1/C8H8N8OS/c9-7-14-5-4(6(17)15-7)13-3(1-11-5)2-12-16-8(10)18/h1-2H,(H3,10,16,18)(H3,9,11,14,15,17)/b12-2-

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Potential Energy
Epot(MMFF94)=41.1177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.273 g/mol  logS: -1.42556  SlogP: -1.4759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0033536  Sterimol/B1: 2.23285  Sterimol/B2: 2.52224  Sterimol/B3: 2.77025
  Sterimol/B4: 7.8198  Sterimol/L: 13.7409 
 
 Surface and Volume Properties
  Accessible surface: 436.733  Positive charged surface: 286.08  Negative charged surface: 150.653  Volume: 211.75
  Hydrophobic surface: 60.7463  Hydrophilic surface: 375.9867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.