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ASINEX-ZINC04988421

 MMsINC code: MMs00424342
Type: Neutral
Formula: C18H10F3N3
SMILES:   FC(F)(F)c1ccc(cc1)-c1nc(ccn1)-c1ccc(cc1)C#N
InChI:   InChI=1/C18H10F3N3/c19-18(20,21)15-7-5-14(6-8-15)17-23-10-9-16(24-17)13-3-1-12(11-22)2-4-13/h1-10H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.293 g/mol  logS: -6.77606  SlogP: 5.01258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00472215  Sterimol/B1: 2.15771  Sterimol/B2: 2.77108  Sterimol/B3: 2.81314
  Sterimol/B4: 7.68747  Sterimol/L: 17.4636 
 
 Surface and Volume Properties
  Accessible surface: 539.866  Positive charged surface: 223.231  Negative charged surface: 305.564  Volume: 283.25
  Hydrophobic surface: 333.5  Hydrophilic surface: 206.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.