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ASINEX-ZINC05002578

 MMsINC code: MMs00431956
Type: Neutral
Formula: C8H10N2
SMILES:   N(/N)=C(/C)\c1ccccc1
InChI:   InChI=1/C8H10N2/c1-7(10-9)8-5-3-2-4-6-8/h2-6H,9H2,1H3/b10-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.182 g/mol  logS: -1.87784  SlogP: 1.3693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957618  Sterimol/B1: 2.21631  Sterimol/B2: 2.34752  Sterimol/B3: 3.0964
  Sterimol/B4: 5.62865  Sterimol/L: 10.0269 
 
 Surface and Volume Properties
  Accessible surface: 325.219  Positive charged surface: 197.48  Negative charged surface: 127.739  Volume: 144.75
  Hydrophobic surface: 246.499  Hydrophilic surface: 78.72
 
 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.