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ALFAAESAR-ZINC02545250

 MMsINC code: MMs00023503
Type: Neutral
Formula: C7H8F2N+
SMILES:   Fc1c(cccc1F)C[NH3+]
InChI:   InChI=1/C7H7F2N/c8-6-3-1-2-5(4-10)7(6)9/h1-3H,4,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.144 g/mol  logS: -1.61537  SlogP: 0.9731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609511  Sterimol/B1: 2.59343  Sterimol/B2: 2.81081  Sterimol/B3: 3.05745
  Sterimol/B4: 5.11572  Sterimol/L: 9.93102 
 
 Surface and Volume Properties
  Accessible surface: 306.986  Positive charged surface: 193.223  Negative charged surface: 113.763  Volume: 129.25
  Hydrophobic surface: 233.697  Hydrophilic surface: 73.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00023504
ALFAAESAR-ZINC02545250