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AURORAFEINCHEMIE-ZINC06732176

 MMsINC code: MMs00480202
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1642 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: 0.134335  Sterimol/B1: 2.49545  Sterimol/B2: 3.77772  Sterimol/B3: 4.18285
  Sterimol/B4: 4.21359  Sterimol/L: 10.5425 
 
 Surface and Volume Properties
  Accessible surface: 345.757  Positive charged surface: 257.15  Negative charged surface: 88.6074  Volume: 153.25
  Hydrophobic surface: 201.382  Hydrophilic surface: 144.375
 
 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


MMs00480203
AURORAFEINCHEMIE-ZINC06732176