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OAKWOOD-ZINC02584866

MMsINC code: MMs02547152

Type: Tautomer
Formula: C4H6N2S
SMILES:   s1ccnc1CN
InChI:   InChI=1/C4H6N2S/c5-3-4-6-1-2-7-4/h1-2H,3,5H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=18.3405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.172 g/mol  logS: 0.24875  SlogP: 0.8682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938653  Sterimol/B1: 2.20053  Sterimol/B2: 2.56373  Sterimol/B3: 2.95351
  Sterimol/B4: 4.27275  Sterimol/L: 9.30959 
 
 Surface and Volume Properties
  Accessible surface: 276.038  Positive charged surface: 177.474  Negative charged surface: 98.5644  Volume: 105.125
  Hydrophobic surface: 187.455  Hydrophilic surface: 88.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs02547151
OAKWOOD-ZINC02584866