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MAYBRIDGE-ZINC04394904

 MMsINC code: MMs02174870
Type: Neutral
Formula: C15H13FN2O2
SMILES:   Fc1cc(ccc1C)/C(=N\OC(=O)c1ccccc1)/N
InChI:   InChI=1/C15H13FN2O2/c1-10-7-8-12(9-13(10)16)14(17)18-20-15(19)11-5-3-2-4-6-11/h2-9H,1H3,(H2,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.279 g/mol  logS: -4.38368  SlogP: 2.61142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00245151  Sterimol/B1: 2.10275  Sterimol/B2: 2.51216  Sterimol/B3: 3.38092
  Sterimol/B4: 4.84692  Sterimol/L: 17.3195 
 
 Surface and Volume Properties
  Accessible surface: 509.221  Positive charged surface: 268.674  Negative charged surface: 240.547  Volume: 254.375
  Hydrophobic surface: 406.803  Hydrophilic surface: 102.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.