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OAKWOOD-ZINC04202958

 MMsINC code: MMs02548099
Type: Neutral
Formula: C7H11N2+
SMILES:   [NH3+]Cc1ncccc1C
InChI:   InChI=1/C7H10N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,5,8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.179 g/mol  logS: -0.08066  SlogP: 0.39832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611853  Sterimol/B1: 1.969  Sterimol/B2: 2.42597  Sterimol/B3: 2.61263
  Sterimol/B4: 6.8204  Sterimol/L: 9.41849 
 
 Surface and Volume Properties
  Accessible surface: 319.766  Positive charged surface: 251.233  Negative charged surface: 68.5327  Volume: 136.125
  Hydrophobic surface: 239.021  Hydrophilic surface: 80.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs02548100
OAKWOOD-ZINC04202958