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PUBCHEM-ZINC03106013

 MMsINC code: MMs02994697
Type: Neutral
Formula: C23H13F2N3O
SMILES:   Fc1cc(ccc1)-c1nc(ccn1)-c1cc2c(noc2-c2ccc(F)cc2)cc1
InChI:   InChI=1/C23H13F2N3O/c24-17-7-4-14(5-8-17)22-19-13-15(6-9-21(19)28-29-22)20-10-11-26-23(27-20)16-2-1-3-18(25)12-16/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.018 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: 0.0229947  Sterimol/B1: 2.85925  Sterimol/B2: 3.15196  Sterimol/B3: 4.26002
  Sterimol/B4: 8.55995  Sterimol/L: 14.8606 
 
 Surface and Volume Properties
  Accessible surface: 608.283  Positive charged surface: 288.738  Negative charged surface: 304.174  Volume: 344.75
  Hydrophobic surface: 544.212  Hydrophilic surface: 64.071
 
 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.