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ALFAAESAR-ZINC02545250

 MMsINC code: MMs00023504
Type: Tautomer
Formula: C7H7F2N
SMILES:   Fc1c(cccc1F)CN
InChI:   InChI=1/C7H7F2N/c8-6-3-1-2-5(4-10)7(6)9/h1-3H,4,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.136 g/mol  logS: -1.63976  SlogP: 1.6899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697338  Sterimol/B1: 2.59989  Sterimol/B2: 2.69201  Sterimol/B3: 2.86021
  Sterimol/B4: 5.10339  Sterimol/L: 9.77274 
 
 Surface and Volume Properties
  Accessible surface: 306.481  Positive charged surface: 170.877  Negative charged surface: 135.604  Volume: 126.625
  Hydrophobic surface: 234.886  Hydrophilic surface: 71.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00023503
ALFAAESAR-ZINC02545250