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IFLAB-ZINC02690259

 MMsINC code: MMs01993816
Type: Neutral
Formula: C23H16FN3O2
SMILES:   Fc1cc(\N=C/2\Oc3c(C=C\2c2[nH]c4c(n2)cccc4)cc(OC)cc3)ccc1
InChI:   InChI=1/C23H16FN3O2/c1-28-17-9-10-21-14(11-17)12-18(22-26-19-7-2-3-8-20(19)27-22)23(29-21)25-16-6-4-5-15(24)13-16/h2-13H,1H3,(H,26,27)/b25-23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.398 g/mol  logS: -7.064  SlogP: 5.3738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395403  Sterimol/B1: 2.36078  Sterimol/B2: 3.3469  Sterimol/B3: 4.04295
  Sterimol/B4: 10.8055  Sterimol/L: 17.3358 
 
 Surface and Volume Properties
  Accessible surface: 641.853  Positive charged surface: 381.689  Negative charged surface: 260.164  Volume: 353.625
  Hydrophobic surface: 590.693  Hydrophilic surface: 51.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.