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ENAMINE-ZINC03423946

 MMsINC code: MMs01433459
Type: Tautomer
Formula: C8H9F2N
SMILES:   Fc1cc(F)ccc1C(N)C
InChI:   InChI=1/C8H9F2N/c1-5(11)7-3-2-6(9)4-8(7)10/h2-5H,11H2,1H3/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.163 g/mol  logS: -1.96697  SlogP: 2.08  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139681  Sterimol/B1: 2.29907  Sterimol/B2: 3.17313  Sterimol/B3: 3.73115
  Sterimol/B4: 4.32121  Sterimol/L: 10.266 
 
 Surface and Volume Properties
  Accessible surface: 326.199  Positive charged surface: 186.999  Negative charged surface: 139.2  Volume: 144
  Hydrophobic surface: 250.433  Hydrophilic surface: 75.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01433458
ENAMINE-ZINC03423946