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MAYBRIDGE-ZINC00161657

 MMsINC code: MMs02144278
Type: Neutral
Formula: C16H12F3N3O
SMILES:   FC(F)(F)c1nc(nc(c1)-c1cc2c(cc(OC)cc2)cc1)N
InChI:   InChI=1/C16H12F3N3O/c1-23-12-5-4-9-6-11(3-2-10(9)7-12)13-8-14(16(17,18)19)22-15(20)21-13/h2-8H,1H3,(H2,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.286 g/mol  logS: -6.14327  SlogP: 4.2179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00706076  Sterimol/B1: 2.37516  Sterimol/B2: 2.81413  Sterimol/B3: 4.79096
  Sterimol/B4: 4.83377  Sterimol/L: 17.2311 
 
 Surface and Volume Properties
  Accessible surface: 527.629  Positive charged surface: 268.785  Negative charged surface: 242.237  Volume: 271.125
  Hydrophobic surface: 305.714  Hydrophilic surface: 221.915
 
 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.