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APOLLO-ZINC01569425

 MMsINC code: MMs00049481
Type: Tautomer
Formula: C11H13FN2
SMILES:   Fc1cc2c([nH]cc2CN(C)C)cc1
InChI:   InChI=1/C11H13FN2/c1-14(2)7-8-6-13-11-4-3-9(12)5-10(8)11/h3-6,13H,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.237 g/mol  logS: -1.84121  SlogP: 2.635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092154  Sterimol/B1: 2.4303  Sterimol/B2: 3.54476  Sterimol/B3: 4.18727
  Sterimol/B4: 5.33518  Sterimol/L: 11.704 
 
 Surface and Volume Properties
  Accessible surface: 392.735  Positive charged surface: 273.08  Negative charged surface: 115.634  Volume: 191.625
  Hydrophobic surface: 342.545  Hydrophilic surface: 50.19
 
 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:


MMs00049480
APOLLO-ZINC01569425