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AURORAFEINCHEMIE-ZINC06732182

 MMsINC code: MMs00480212
Type: Neutral
Formula: C8H13N2+
SMILES:   [NH3+]C(C)c1ccccc1N
InChI:   InChI=1/C8H12N2/c1-6(9)7-4-2-3-5-8(7)10/h2-6H,9-10H2,1H3/p+1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1731 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: 0.120595  Sterimol/B1: 2.39855  Sterimol/B2: 3.1611  Sterimol/B3: 3.61828
  Sterimol/B4: 5.33097  Sterimol/L: 10.233 
 
 Surface and Volume Properties
  Accessible surface: 334.861  Positive charged surface: 242.264  Negative charged surface: 92.5968  Volume: 153.375
  Hydrophobic surface: 208.804  Hydrophilic surface: 126.057
 
 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


MMs00480213
AURORAFEINCHEMIE-ZINC06732182