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KEYORGANICS-ZINC01401672

 MMsINC code: MMs02106888
Type: Neutral
Formula: C22H13F2N3O
SMILES:   Fc1ccccc1-n1nc(cc1)-c1cc2c(noc2-c2ccc(F)cc2)cc1
InChI:   InChI=1/C22H13F2N3O/c23-16-8-5-14(6-9-16)22-17-13-15(7-10-20(17)26-28-22)19-11-12-27(25-19)21-4-2-1-3-18(21)24/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.362 g/mol  logS: -7.41214  SlogP: 5.6257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190502  Sterimol/B1: 2.83119  Sterimol/B2: 3.19994  Sterimol/B3: 5.02691
  Sterimol/B4: 7.60429  Sterimol/L: 16.1709 
 
 Surface and Volume Properties
  Accessible surface: 606.026  Positive charged surface: 272.111  Negative charged surface: 328.952  Volume: 334.25
  Hydrophobic surface: 534.325  Hydrophilic surface: 71.701
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.