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COMGENEX-ZINC04710653

 MMsINC code: MMs01154015
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9806 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: 0.0622482  Sterimol/B1: 2.20652  Sterimol/B2: 2.84355  Sterimol/B3: 4.84573
  Sterimol/B4: 6.04808  Sterimol/L: 17.9123 
 
 Surface and Volume Properties
  Accessible surface: 591.765  Positive charged surface: 330.92  Negative charged surface: 260.845  Volume: 299.875
  Hydrophobic surface: 360.009  Hydrophilic surface: 231.756
 
 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


MMs01154016
COMGENEX-ZINC04710653