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ENAMINE-ZINC00139435

 MMsINC code: MMs01225317
Type: Neutral
Formula: C6H8N2
SMILES:   n1ccc(N)cc1C
InChI:   InChI=1/C6H8N2/c1-5-4-6(7)2-3-8-5/h2-4H,1H3,(H2,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.144 g/mol  logS: -0.16101  SlogP: 0.97222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247936  Sterimol/B1: 2.09778  Sterimol/B2: 2.51208  Sterimol/B3: 3.17903
  Sterimol/B4: 4.77465  Sterimol/L: 9.16099 
 
 Surface and Volume Properties
  Accessible surface: 289.791  Positive charged surface: 208.848  Negative charged surface: 80.9425  Volume: 115.625
  Hydrophobic surface: 215.698  Hydrophilic surface: 74.093
 
 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


MMs01225318
ENAMINE-ZINC00139435