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OAKWOOD-ZINC04312837

 MMsINC code: MMs02553122
Type: Tautomer
Formula: C11H15FN2
SMILES:   Fc1cc(NC2CCNCC2)ccc1
InChI:   InChI=1/C11H15FN2/c12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10/h1-3,8,10,13-14H,4-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.253 g/mol  logS: -1.79564  SlogP: 1.9896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907338  Sterimol/B1: 3.07155  Sterimol/B2: 3.16646  Sterimol/B3: 3.36853
  Sterimol/B4: 4.7819  Sterimol/L: 12.389 
 
 Surface and Volume Properties
  Accessible surface: 400.962  Positive charged surface: 278.659  Negative charged surface: 122.304  Volume: 194.625
  Hydrophobic surface: 354.319  Hydrophilic surface: 46.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02553121
OAKWOOD-ZINC04312837