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KEYORGANICS-ZINC03105995

 MMsINC code: MMs02112501
Type: Neutral
Formula: C23H13F2N3O
SMILES:   Fc1ccccc1-c1nc(ccn1)-c1cc2c(noc2-c2ccc(F)cc2)cc1
InChI:   InChI=1/C23H13F2N3O/c24-16-8-5-14(6-9-16)22-18-13-15(7-10-21(18)28-29-22)20-11-12-26-23(27-20)17-3-1-2-4-19(17)25/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.373 g/mol  logS: -8.84675  SlogP: 5.897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228583  Sterimol/B1: 2.97204  Sterimol/B2: 3.0386  Sterimol/B3: 3.36181
  Sterimol/B4: 9.45133  Sterimol/L: 14.8659 
 
 Surface and Volume Properties
  Accessible surface: 615.435  Positive charged surface: 296.625  Negative charged surface: 301.254  Volume: 345
  Hydrophobic surface: 552.643  Hydrophilic surface: 62.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.