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APOLLO-ZINC00166957

 MMsINC code: MMs00048230
Type: Neutral
Formula: C8H11N2+
SMILES:   [NH2+]=C(N)c1cc(ccc1)C
InChI:   InChI=1/C8H10N2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H3,9,10)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.19 g/mol  logS: -2.28729  SlogP: -0.54058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787836  Sterimol/B1: 2.30755  Sterimol/B2: 2.42667  Sterimol/B3: 2.92491
  Sterimol/B4: 5.73378  Sterimol/L: 10.4251 
 
 Surface and Volume Properties
  Accessible surface: 336.81  Positive charged surface: 232.09  Negative charged surface: 104.72  Volume: 147.75
  Hydrophobic surface: 214.098  Hydrophilic surface: 122.712
 
 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


MMs00048231
APOLLO-ZINC00166957