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ENAMINE-ZINC02533929

 MMsINC code: MMs01251666
Type: Tautomer
Formula: C8H10FN
SMILES:   Fc1cc(ccc1)CNC
InChI:   InChI=1/C8H10FN/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.173 g/mol  logS: -1.42036  SlogP: 1.8115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642324  Sterimol/B1: 2.42956  Sterimol/B2: 3.09474  Sterimol/B3: 3.63532
  Sterimol/B4: 3.87264  Sterimol/L: 10.9595 
 
 Surface and Volume Properties
  Accessible surface: 333.632  Positive charged surface: 221.757  Negative charged surface: 111.876  Volume: 143.125
  Hydrophobic surface: 304.608  Hydrophilic surface: 29.024
 
 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:


MMs01251665
ENAMINE-ZINC02533929