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PUBCHEM-ZINC03705319

 MMsINC code: MMs03051151
Type: Neutral
Formula: C8H9F2N
SMILES:   Fc1ccc(F)cc1C(N)C
InChI:   InChI=1/C8H9F2N/c1-5(11)7-4-6(9)2-3-8(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)=20.3341 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: 0.111889  Sterimol/B1: 2.22834  Sterimol/B2: 3.32876  Sterimol/B3: 3.80339
  Sterimol/B4: 4.54717  Sterimol/L: 9.99944 
 
 Surface and Volume Properties
  Accessible surface: 329.585  Positive charged surface: 178.095  Negative charged surface: 151.49  Volume: 145.625
  Hydrophobic surface: 255.031  Hydrophilic surface: 74.554
 
 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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Ions/Tautomers related molecules


MMs03051152
PUBCHEM-ZINC03705319