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KEYORGANICS-ZINC04003143

 MMsINC code: MMs02115840
Type: Neutral
Formula: C17H13FN2O
SMILES:   Fc1ccc(cc1)\C=C\C(=O)c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C17H13FN2O/c1-12-17(20-11-3-2-4-16(20)19-12)15(21)10-7-13-5-8-14(18)9-6-13/h2-11H,1H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.302 g/mol  logS: -3.95564  SlogP: 3.72422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103274  Sterimol/B1: 2.25681  Sterimol/B2: 4.18723  Sterimol/B3: 4.2542
  Sterimol/B4: 8.13954  Sterimol/L: 15.272 
 
 Surface and Volume Properties
  Accessible surface: 523.351  Positive charged surface: 256.872  Negative charged surface: 266.479  Volume: 266.75
  Hydrophobic surface: 474.794  Hydrophilic surface: 48.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.