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ASINEX-ZINC00223469

 MMsINC code: MMs00094027
Type: Neutral
Formula: C17H13FN2O3
SMILES:   Fc1cc(ccc1)CNC(=O)C=1C(=O)Nc2c(cccc2)C=1O
InChI:   InChI=1/C17H13FN2O3/c18-11-5-3-4-10(8-11)9-19-16(22)14-15(21)12-6-1-2-7-13(12)20-17(14)23/h1-8H,9H2,(H,19,22)(H2,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.3 g/mol  logS: -4.13431  SlogP: 2.6297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835537  Sterimol/B1: 2.71968  Sterimol/B2: 3.21959  Sterimol/B3: 4.53257
  Sterimol/B4: 6.60919  Sterimol/L: 15.8783 
 
 Surface and Volume Properties
  Accessible surface: 537.106  Positive charged surface: 281.491  Negative charged surface: 255.615  Volume: 276.5
  Hydrophobic surface: 395.493  Hydrophilic surface: 141.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.