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TYGER-ZINC01439402

 MMsINC code: MMs03950155
Type: Neutral
Formula: C8H10N2
SMILES:   NC(=N)c1ccccc1C
InChI:   InChI=1/C8H10N2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H3,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.182 g/mol  logS: -2.31168  SlogP: 1.27909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12261  Sterimol/B1: 2.35116  Sterimol/B2: 2.62151  Sterimol/B3: 3.05982
  Sterimol/B4: 5.90048  Sterimol/L: 9.77666 
 
 Surface and Volume Properties
  Accessible surface: 327.084  Positive charged surface: 197.334  Negative charged surface: 129.751  Volume: 142.875
  Hydrophobic surface: 218.227  Hydrophilic surface: 108.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03950156
TYGER-ZINC01439402