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CHEMDIV-ZINC00046454

 MMsINC code: MMs00829856
Type: Neutral
Formula: C9H10N2S
SMILES:   s1cc(N)c2c1nc(cc2C)C
InChI:   InChI=1/C9H10N2S/c1-5-3-6(2)11-9-8(5)7(10)4-12-9/h3-4H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.259 g/mol  logS: -2.89986  SlogP: 2.49534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249124  Sterimol/B1: 2.27393  Sterimol/B2: 2.50573  Sterimol/B3: 2.5159
  Sterimol/B4: 7.2881  Sterimol/L: 10.8328 
 
 Surface and Volume Properties
  Accessible surface: 360.238  Positive charged surface: 196.239  Negative charged surface: 158.891  Volume: 169.75
  Hydrophobic surface: 294.132  Hydrophilic surface: 66.106
 
 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.