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ASINEX-ZINC01527475

 MMsINC code: MMs00255233
Type: Neutral
Formula: C15H11FN2O
SMILES:   Fc1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1C=O
InChI:   InChI=1/C15H11FN2O/c1-10-6-7-18-13(9-19)15(17-14(18)8-10)11-2-4-12(16)5-3-11/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.264 g/mol  logS: -3.79531  SlogP: 3.3893  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0292548  Sterimol/B1: 2.61333  Sterimol/B2: 2.81985  Sterimol/B3: 2.92272
  Sterimol/B4: 5.70834  Sterimol/L: 15.1905 
 
 Surface and Volume Properties
  Accessible surface: 458.286  Positive charged surface: 247.731  Negative charged surface: 210.555  Volume: 235.625
  Hydrophobic surface: 394.919  Hydrophilic surface: 63.367
 
 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.