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NCID-ZINC05701101

 MMsINC code: MMs02486997
Type: Neutral
Formula: C16H8F2N2O2
SMILES:   Fc1c2N\C(=C/3\Nc4c(cccc4F)C\3=O)\C(=O)c2ccc1
InChI:   InChI=1/C16H8F2N2O2/c17-9-5-1-3-7-11(9)19-13(15(7)21)14-16(22)8-4-2-6-10(18)12(8)20-14/h1-6,19-20H/b14-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.248 g/mol  logS: -4.90652  SlogP: 3.093  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.42688e-07  Sterimol/B1: 2.09789  Sterimol/B2: 2.09794  Sterimol/B3: 3.59889
  Sterimol/B4: 4.85082  Sterimol/L: 15.5818 
 
 Surface and Volume Properties
  Accessible surface: 478.027  Positive charged surface: 249.853  Negative charged surface: 228.173  Volume: 244
  Hydrophobic surface: 375.039  Hydrophilic surface: 102.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.