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CHEMDIV-ZINC03909582

 MMsINC code: MMs00920574
Type: Neutral
Formula: C16H13F3N4O
SMILES:   FC(F)(F)c1nc(nc(c1)-c1cc(OC)ccc1)-n1ncc(c1)C
InChI:   InChI=1/C16H13F3N4O/c1-10-8-20-23(9-10)15-21-13(7-14(22-15)16(17,18)19)11-4-3-5-12(6-11)24-2/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.301 g/mol  logS: -4.85889  SlogP: 3.97662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105352  Sterimol/B1: 2.51051  Sterimol/B2: 2.92226  Sterimol/B3: 3.26157
  Sterimol/B4: 8.32786  Sterimol/L: 15.4822 
 
 Surface and Volume Properties
  Accessible surface: 561.618  Positive charged surface: 303.561  Negative charged surface: 253.025  Volume: 284.5
  Hydrophobic surface: 384.841  Hydrophilic surface: 176.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.