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ACROSORGANICS-ZINC00967327

 MMsINC code: MMs00008322
Type: Neutral
Formula: C5H6N2
SMILES:   n1cc(N)ccc1
InChI:   InChI=1/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 94.117 g/mol  logS: 0.15238  SlogP: 0.6638  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.83185e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09836  Sterimol/B3: 2.78678
  Sterimol/B4: 4.4017  Sterimol/L: 8.53343 
 
 Surface and Volume Properties
  Accessible surface: 256.02  Positive charged surface: 191.046  Negative charged surface: 64.9731  Volume: 97.625
  Hydrophobic surface: 179.891  Hydrophilic surface: 76.129
 
 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.