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PUBCHEM-ZINC04202821

 MMsINC code: MMs03099090
Type: Neutral
Formula: C8H12N2
SMILES:   n1c(cccc1C)CCN
InChI:   InChI=1/C8H12N2/c1-7-3-2-4-8(10-7)5-6-9/h2-4H,5-6,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -0.31944  SlogP: 0.89119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595652  Sterimol/B1: 2.33372  Sterimol/B2: 2.93222  Sterimol/B3: 3.0462
  Sterimol/B4: 6.06456  Sterimol/L: 10.7461 
 
 Surface and Volume Properties
  Accessible surface: 352.816  Positive charged surface: 250.665  Negative charged surface: 102.151  Volume: 149.625
  Hydrophobic surface: 281.294  Hydrophilic surface: 71.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03099091
PUBCHEM-ZINC04202821