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COMGENEX-ZINC06774302

 MMsINC code: MMs01206325
Type: Neutral
Formula: C18H13F4N3O2
SMILES:   Fc1cc(ccc1)C(=O)NCCc1onc(n1)-c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C18H13F4N3O2/c19-14-3-1-2-12(10-14)17(26)23-9-8-15-24-16(25-27-15)11-4-6-13(7-5-11)18(20,21)22/h1-7,10H,8-9H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.313 g/mol  logS: -6.51076  SlogP: 4.17847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342818  Sterimol/B1: 2.44483  Sterimol/B2: 2.80404  Sterimol/B3: 4.45565
  Sterimol/B4: 5.29306  Sterimol/L: 20.9004 
 
 Surface and Volume Properties
  Accessible surface: 616.694  Positive charged surface: 272.246  Negative charged surface: 344.448  Volume: 312
  Hydrophobic surface: 422.31  Hydrophilic surface: 194.384
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.