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ENAMINE-ZINC00161989

 MMsINC code: MMs01225928
Type: Tautomer
Formula: C8H10FN
SMILES:   Fc1ccc(cc1)CNC
InChI:   InChI=1/C8H10FN/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6921 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: 0.06383  Sterimol/B1: 2.43093  Sterimol/B2: 3.09637  Sterimol/B3: 3.59461
  Sterimol/B4: 3.69205  Sterimol/L: 11.2331 
 
 Surface and Volume Properties
  Accessible surface: 334.17  Positive charged surface: 221.691  Negative charged surface: 112.479  Volume: 141.5
  Hydrophobic surface: 305.145  Hydrophilic surface: 29.025
 
 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:


MMs01225927
ENAMINE-ZINC00161989