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NCID-ZINC01687723

 MMsINC code: MMs02320418
Type: Neutral
Formula: C15H12F3N3
SMILES:   FC(F)(F)c1ccc(NCc2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C15H12F3N3/c16-15(17,18)10-5-7-11(8-6-10)19-9-14-20-12-3-1-2-4-13(12)21-14/h1-8,19H,9H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.276 g/mol  logS: -4.25731  SlogP: 4.7717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487889  Sterimol/B1: 2.91019  Sterimol/B2: 3.28073  Sterimol/B3: 3.57408
  Sterimol/B4: 4.25944  Sterimol/L: 16.7374 
 
 Surface and Volume Properties
  Accessible surface: 512.859  Positive charged surface: 245.209  Negative charged surface: 267.65  Volume: 253
  Hydrophobic surface: 339.961  Hydrophilic surface: 172.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02320419
NCID-ZINC01687723