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COMGENEX-ZINC04710655

 MMsINC code: MMs01154017
Type: Neutral
Formula: C16H17F3N4O2
SMILES:   FC(F)(F)c1cc(ccc1)-c1onc(n1)CC(=O)N1CC(NCC1)C
InChI:   InChI=1/C16H17F3N4O2/c1-10-9-23(6-5-20-10)14(24)8-13-21-15(25-22-13)11-3-2-4-12(7-11)16(17,18)19/h2-4,7,10,20H,5-6,8-9H2,1H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.332 g/mol  logS: -4.58488  SlogP: 2.42967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058334  Sterimol/B1: 2.43625  Sterimol/B2: 3.80982  Sterimol/B3: 4.45462
  Sterimol/B4: 5.96583  Sterimol/L: 18.4103 
 
 Surface and Volume Properties
  Accessible surface: 583.058  Positive charged surface: 327.048  Negative charged surface: 256.01  Volume: 301.375
  Hydrophobic surface: 355.401  Hydrophilic surface: 227.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01154018
COMGENEX-ZINC04710655