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IBS-ZINC04813269

 MMsINC code: MMs01897187
Type: Neutral
Formula: C17H13FN2O2
SMILES:   Fc1cc(ccc1)C(=O)c1c[nH]nc1-c1ccc(cc1O)C
InChI:   InChI=1/C17H13FN2O2/c1-10-5-6-13(15(21)7-10)16-14(9-19-20-16)17(22)11-3-2-4-12(18)8-11/h2-9,21H,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.301 g/mol  logS: -4.69586  SlogP: 3.46082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170286  Sterimol/B1: 2.54992  Sterimol/B2: 3.9435  Sterimol/B3: 4.81615
  Sterimol/B4: 8.40899  Sterimol/L: 12.0988 
 
 Surface and Volume Properties
  Accessible surface: 505.905  Positive charged surface: 271.67  Negative charged surface: 234.235  Volume: 272.625
  Hydrophobic surface: 357.856  Hydrophilic surface: 148.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.