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CHEMBLOCK-ZINC04136438

 MMsINC code: MMs00543406
Type: Tautomer
Formula: C18H17FN2
SMILES:   Fc1ccc(cc1)\C=C\c1nc2c(n1C(C)C)cccc2
InChI:   InChI=1/C18H17FN2/c1-13(2)21-17-6-4-3-5-16(17)20-18(21)12-9-14-7-10-15(19)11-8-14/h3-13H,1-2H3/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.346 g/mol  logS: -4.72709  SlogP: 5.0222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381811  Sterimol/B1: 2.37333  Sterimol/B2: 2.5673  Sterimol/B3: 4.87515
  Sterimol/B4: 7.41929  Sterimol/L: 16.3543 
 
 Surface and Volume Properties
  Accessible surface: 527.473  Positive charged surface: 279.896  Negative charged surface: 247.577  Volume: 280.5
  Hydrophobic surface: 467.047  Hydrophilic surface: 60.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00543405
CHEMBLOCK-ZINC04136438