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PUBCHEM-ZINC05162001

 MMsINC code: MMs03217469
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6685 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: 0.0844636  Sterimol/B1: 2.52527  Sterimol/B2: 2.99173  Sterimol/B3: 3.83758
  Sterimol/B4: 5.176  Sterimol/L: 11.1825 
 
 Surface and Volume Properties
  Accessible surface: 348.054  Positive charged surface: 248.928  Negative charged surface: 99.1262  Volume: 159.25
  Hydrophobic surface: 268.122  Hydrophilic surface: 79.932
 
 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.