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ACROSORGANICS-ZINC01701854

 MMsINC code: MMs00011419
Type: Neutral
Formula: C12H14N+
SMILES:   [NH3+]C(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C12H13N/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-9H,13H2,1H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.251 g/mol  logS: -3.2305  SlogP: 2.2382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090024  Sterimol/B1: 2.46759  Sterimol/B2: 3.91072  Sterimol/B3: 4.48367
  Sterimol/B4: 5.18426  Sterimol/L: 11.2777 
 
 Surface and Volume Properties
  Accessible surface: 385.533  Positive charged surface: 244.656  Negative charged surface: 131.257  Volume: 189.75
  Hydrophobic surface: 307.699  Hydrophilic surface: 77.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00011420
ACROSORGANICS-ZINC01701854