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ALFAAESAR-ZINC01852614

 MMsINC code: MMs00022291
Type: Neutral
Formula: C5H6N2
SMILES:   n1cc(cnc1)C
InChI:   InChI=1/C5H6N2/c1-5-2-6-4-7-3-5/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 94.117 g/mol  logS: -0.44821  SlogP: 0.78502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383773  Sterimol/B1: 2.10071  Sterimol/B2: 2.51211  Sterimol/B3: 3.62189
  Sterimol/B4: 3.62248  Sterimol/L: 8.71557 
 
 Surface and Volume Properties
  Accessible surface: 259.543  Positive charged surface: 198.98  Negative charged surface: 60.5624  Volume: 99.75
  Hydrophobic surface: 192.764  Hydrophilic surface: 66.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.