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NCID-ZINC01556579

 MMsINC code: MMs02219993
Type: Neutral
Formula: C9H8N4OS
SMILES:   S(CC)c1[nH]c2N=CNC(=O)c2c1C#N
InChI:   InChI=1/C9H8N4OS/c1-2-15-9-5(3-10)6-7(13-9)11-4-12-8(6)14/h4H,2H2,1H3,(H2,11,12,13,14)

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Potential Energy
Epot(MMFF94)=10.4163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.256 g/mol  logS: -2.85301  SlogP: 1.40158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140774  Sterimol/B1: 2.37486  Sterimol/B2: 2.37624  Sterimol/B3: 3.77745
  Sterimol/B4: 6.13476  Sterimol/L: 12.7891 
 
 Surface and Volume Properties
  Accessible surface: 409.655  Positive charged surface: 231.363  Negative charged surface: 178.292  Volume: 193.75
  Hydrophobic surface: 151.88  Hydrophilic surface: 257.775
 
 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.