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ALFAAESAR-ZINC01704503

 MMsINC code: MMs00021997
Type: Tautomer
Formula: C5H6N2
SMILES:   n1ccn(c1)C=C
InChI:   InChI=1/C5H6N2/c1-2-7-4-3-6-5-7/h2-5H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 94.117 g/mol  logS: -0.14609  SlogP: 0.9836  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.85304e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.10136  Sterimol/B3: 3.40759
  Sterimol/B4: 3.44253  Sterimol/L: 9.52811 
 
 Surface and Volume Properties
  Accessible surface: 263.233  Positive charged surface: 165.301  Negative charged surface: 97.9315  Volume: 101.75
  Hydrophobic surface: 183.702  Hydrophilic surface: 79.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00021996
ALFAAESAR-ZINC01704503