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KEYORGANICS-ZINC01401428

 MMsINC code: MMs02106744
Type: Neutral
Formula: C18H11F3N4
SMILES:   FC(F)(F)c1cc2n(nc(c2nc1)-c1cccnc1)-c1ccccc1
InChI:   InChI=1/C18H11F3N4/c19-18(20,21)13-9-15-17(23-11-13)16(12-5-4-8-22-10-12)24-25(15)14-6-2-1-3-7-14/h1-11H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.308 g/mol  logS: -4.28972  SlogP: 4.8128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436919  Sterimol/B1: 2.78239  Sterimol/B2: 2.82362  Sterimol/B3: 2.9075
  Sterimol/B4: 9.58953  Sterimol/L: 14.9141 
 
 Surface and Volume Properties
  Accessible surface: 549.34  Positive charged surface: 275.764  Negative charged surface: 273.575  Volume: 290
  Hydrophobic surface: 403.103  Hydrophilic surface: 146.237
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.