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ALFAAESAR-ZINC05197414

 MMsINC code: MMs00025257
Type: Neutral
Formula: C7H10N2
SMILES:   n1c(cccc1N)CC
InChI:   InChI=1/C7H10N2/c1-2-6-4-3-5-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.42805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.171 g/mol  logS: -0.67404  SlogP: 1.22617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677129  Sterimol/B1: 2.49938  Sterimol/B2: 3.16149  Sterimol/B3: 3.50099
  Sterimol/B4: 4.98723  Sterimol/L: 9.8474 
 
 Surface and Volume Properties
  Accessible surface: 319.131  Positive charged surface: 217.777  Negative charged surface: 101.353  Volume: 133.375
  Hydrophobic surface: 213.692  Hydrophilic surface: 105.439
 
 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


MMs00025258
ALFAAESAR-ZINC05197414