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CHEMDIV-ZINC05050822

 MMsINC code: MMs00983431
Type: Tautomer
Formula: C13H13FN2
SMILES:   Fc1ccc(cc1)CNCc1ncccc1
InChI:   InChI=1/C13H13FN2/c14-12-6-4-11(5-7-12)9-15-10-13-3-1-2-8-16-13/h1-8,15H,9-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.259 g/mol  logS: -2.08304  SlogP: 3.0433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110269  Sterimol/B1: 2.50247  Sterimol/B2: 2.77729  Sterimol/B3: 4.50094
  Sterimol/B4: 4.84611  Sterimol/L: 14.2337 
 
 Surface and Volume Properties
  Accessible surface: 457.548  Positive charged surface: 281.758  Negative charged surface: 175.79  Volume: 215.75
  Hydrophobic surface: 418.861  Hydrophilic surface: 38.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00983430
CHEMDIV-ZINC05050822