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CHEMBRIDGE-ZINC04845898

 MMsINC code: MMs00802323
Type: Neutral
Formula: C17H13FN2O3
SMILES:   Fc1ccc(cc1)CN1C(=O)/C(/NC1=O)=C/c1ccc(O)cc1
InChI:   InChI=1/C17H13FN2O3/c18-13-5-1-12(2-6-13)10-20-16(22)15(19-17(20)23)9-11-3-7-14(21)8-4-11/h1-9,21H,10H2,(H,19,23)/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.3 g/mol  logS: -4.07469  SlogP: 2.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654993  Sterimol/B1: 3.05517  Sterimol/B2: 3.88409  Sterimol/B3: 4.74128
  Sterimol/B4: 5.14159  Sterimol/L: 14.6665 
 
 Surface and Volume Properties
  Accessible surface: 525.442  Positive charged surface: 295.01  Negative charged surface: 230.432  Volume: 277.25
  Hydrophobic surface: 376.775  Hydrophilic surface: 148.667
 
 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.