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AURORAFEINCHEMIE-ZINC06667333

 MMsINC code: MMs00479846
Type: Neutral
Formula: C16H12FN3
SMILES:   Fc1ccccc1Nc1nnc(cc1)-c1ccccc1
InChI:   InChI=1/C16H12FN3/c17-13-8-4-5-9-15(13)18-16-11-10-14(19-20-16)12-6-2-1-3-7-12/h1-11H,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.291 g/mol  logS: -4.7413  SlogP: 4.0263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010121  Sterimol/B1: 2.39937  Sterimol/B2: 2.78289  Sterimol/B3: 3.44465
  Sterimol/B4: 5.58506  Sterimol/L: 16.1624 
 
 Surface and Volume Properties
  Accessible surface: 490.623  Positive charged surface: 245.264  Negative charged surface: 240.478  Volume: 251.375
  Hydrophobic surface: 440.393  Hydrophilic surface: 50.23
 
 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.