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NCID-ZINC05022069

 MMsINC code: MMs02428769
Type: Neutral
Formula: C6H8N2S
SMILES:   s1c(ccc1\C=N/N)C
InChI:   InChI=1/C6H8N2S/c1-5-2-3-6(9-5)4-8-7/h2-4H,7H2,1H3/b8-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.21 g/mol  logS: -1.69174  SlogP: 1.34912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269468  Sterimol/B1: 2.29855  Sterimol/B2: 2.5071  Sterimol/B3: 2.66653
  Sterimol/B4: 5.02016  Sterimol/L: 10.1027 
 
 Surface and Volume Properties
  Accessible surface: 315.813  Positive charged surface: 186.655  Negative charged surface: 129.158  Volume: 134.375
  Hydrophobic surface: 214.021  Hydrophilic surface: 101.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.