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ALFAAESAR-ZINC04135512

 MMsINC code: MMs00024528
Type: Neutral
Formula: C10H13N2+
SMILES:   [nH+]1c2c([nH]c1C(C)C)cccc2
InChI:   InChI=1/C10H12N2/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3,(H,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.228 g/mol  logS: -2.17602  SlogP: 2.1054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102082  Sterimol/B1: 2.38381  Sterimol/B2: 3.90255  Sterimol/B3: 4.09969
  Sterimol/B4: 4.89441  Sterimol/L: 11.7272 
 
 Surface and Volume Properties
  Accessible surface: 379.62  Positive charged surface: 258.657  Negative charged surface: 120.963  Volume: 175.125
  Hydrophobic surface: 280.881  Hydrophilic surface: 98.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00024529
ALFAAESAR-ZINC04135512