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CHEMDIV-ZINC04122082

 MMsINC code: MMs00928045
Type: Neutral
Formula: C21H15FN2O
SMILES:   Fc1ccc(cc1)C1=Nc2c(N=C(C1)c1ccccc1O)cccc2
InChI:   InChI=1/C21H15FN2O/c22-15-11-9-14(10-12-15)19-13-20(16-5-1-4-8-21(16)25)24-18-7-3-2-6-17(18)23-19/h1-12,25H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.362 g/mol  logS: -5.79575  SlogP: 5.1766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108941  Sterimol/B1: 2.86207  Sterimol/B2: 3.43971  Sterimol/B3: 4.14954
  Sterimol/B4: 9.3442  Sterimol/L: 13.4134 
 
 Surface and Volume Properties
  Accessible surface: 560.683  Positive charged surface: 303.207  Negative charged surface: 257.476  Volume: 312.125
  Hydrophobic surface: 510.605  Hydrophilic surface: 50.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.