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AURORAFEINCHEMIE-ZINC02540030

 MMsINC code: MMs00453837
Type: Neutral
Formula: C8H13N2+
SMILES:   [NH3+]C(C)c1cc(N)ccc1
InChI:   InChI=1/C8H12N2/c1-6(9)7-3-2-4-8(10)5-7/h2-6H,9-10H2,1H3/p+1/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.206 g/mol  logS: -1.0735  SlogP: 0.6672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134569  Sterimol/B1: 2.49509  Sterimol/B2: 3.77373  Sterimol/B3: 4.1878
  Sterimol/B4: 4.2175  Sterimol/L: 10.5409 
 
 Surface and Volume Properties
  Accessible surface: 344.087  Positive charged surface: 252.956  Negative charged surface: 91.1308  Volume: 153.25
  Hydrophobic surface: 199.569  Hydrophilic surface: 144.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00453838
AURORAFEINCHEMIE-ZINC02540030