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ASINEX-ZINC00412421

 MMsINC code: MMs00129589
Type: Neutral
Formula: C20H16FN3O
SMILES:   Fc1cc2c(N=C(NN=C2c2oc(cc2)C)c2ccc(cc2)C)cc1
InChI:   InChI=1/C20H16FN3O/c1-12-3-6-14(7-4-12)20-22-17-9-8-15(21)11-16(17)19(23-24-20)18-10-5-13(2)25-18/h3-11H,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.366 g/mol  logS: -6.71184  SlogP: 4.46944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586743  Sterimol/B1: 2.74585  Sterimol/B2: 4.32956  Sterimol/B3: 4.40561
  Sterimol/B4: 7.46604  Sterimol/L: 16.9921 
 
 Surface and Volume Properties
  Accessible surface: 593.196  Positive charged surface: 331.102  Negative charged surface: 262.094  Volume: 315.625
  Hydrophobic surface: 545.149  Hydrophilic surface: 48.047
 
 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.