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ALFAAESAR-ZINC04705523

 MMsINC code: MMs00024967
Type: Neutral
Formula: C10H10N2
SMILES:   [nH]1cc(nc1-c1ccccc1)C
InChI:   InChI=1/C10H10N2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.204 g/mol  logS: -2.98815  SlogP: 2.38512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00844451  Sterimol/B1: 2.1001  Sterimol/B2: 2.51216  Sterimol/B3: 3.0751
  Sterimol/B4: 4.50499  Sterimol/L: 12.4374 
 
 Surface and Volume Properties
  Accessible surface: 367.966  Positive charged surface: 217.542  Negative charged surface: 150.425  Volume: 165.875
  Hydrophobic surface: 316.204  Hydrophilic surface: 51.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00024968
ALFAAESAR-ZINC04705523