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ASINEX-ZINC00844714

 MMsINC code: MMs00189449
Type: Neutral
Formula: C19H14F2N2O3
SMILES:   Fc1cc(NC(=O)C=2C(=O)N(c3c(cccc3)C=2O)CC=C)ccc1F
InChI:   InChI=1/C19H14F2N2O3/c1-2-9-23-15-6-4-3-5-12(15)17(24)16(19(23)26)18(25)22-11-7-8-13(20)14(21)10-11/h2-8,10,24H,1,9H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.328 g/mol  logS: -4.87549  SlogP: 3.4052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231558  Sterimol/B1: 2.097  Sterimol/B2: 2.3885  Sterimol/B3: 3.52463
  Sterimol/B4: 9.36308  Sterimol/L: 16.2774 
 
 Surface and Volume Properties
  Accessible surface: 568.789  Positive charged surface: 292.879  Negative charged surface: 275.91  Volume: 308.5
  Hydrophobic surface: 426.671  Hydrophilic surface: 142.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.