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PUBCHEM-ZINC05162010

 MMsINC code: MMs03217476
Type: Neutral
Formula: C8H10N2S
SMILES:   S1CCNC1c1cccnc1
InChI:   InChI=1/C8H10N2S/c1-2-7(6-9-3-1)8-10-4-5-11-8/h1-3,6,8,10H,4-5H2/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.248 g/mol  logS: -0.88869  SlogP: 1.5121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967915  Sterimol/B1: 2.99186  Sterimol/B2: 3.17544  Sterimol/B3: 3.56895
  Sterimol/B4: 4.0836  Sterimol/L: 11.1834 
 
 Surface and Volume Properties
  Accessible surface: 354.039  Positive charged surface: 260.27  Negative charged surface: 93.7691  Volume: 161.125
  Hydrophobic surface: 276.019  Hydrophilic surface: 78.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.