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AURORAFEINCHEMIE-ZINC01684212

 MMsINC code: MMs00448777
Type: Neutral
Formula: C6H8N2
SMILES:   n1cc(N)ccc1C
InChI:   InChI=1/C6H8N2/c1-5-2-3-6(7)4-8-5/h2-4H,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.144 g/mol  logS: -0.16101  SlogP: 0.97222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203577  Sterimol/B1: 2.09841  Sterimol/B2: 2.51203  Sterimol/B3: 3.43204
  Sterimol/B4: 3.81869  Sterimol/L: 9.53621 
 
 Surface and Volume Properties
  Accessible surface: 290.841  Positive charged surface: 206.675  Negative charged surface: 84.166  Volume: 114.375
  Hydrophobic surface: 216.517  Hydrophilic surface: 74.324
 
 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.