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ALFAAESAR-ZINC05197379

MMsINC code: MMs00025255

Type: Neutral
Formula: C8H12N2
SMILES:   n1c(N)c(ccc1C)CC
InChI:   InChI=1/C8H12N2/c1-3-7-5-4-6(2)10-8(7)9/h4-5H,3H2,1-2H3,(H2,9,10)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.5141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -1.14796  SlogP: 1.53459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789385  Sterimol/B1: 2.07474  Sterimol/B2: 3.43096  Sterimol/B3: 3.46083
  Sterimol/B4: 4.70916  Sterimol/L: 10.9421 
 
 Surface and Volume Properties
  Accessible surface: 337.702  Positive charged surface: 233.821  Negative charged surface: 103.881  Volume: 149.125
  Hydrophobic surface: 243.615  Hydrophilic surface: 94.087
 
 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


MMs00025256
ALFAAESAR-ZINC05197379