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KEYORGANICS-ZINC01406563

 MMsINC code: MMs02109509
Type: Tautomer
Formula: C18H13F3N4
SMILES:   FC(F)(F)c1ccc(cc1)Cn1c2c(nc1-c1n[nH]cc1)cccc2
InChI:   InChI=1/C18H13F3N4/c19-18(20,21)13-7-5-12(6-8-13)11-25-16-4-2-1-3-14(16)23-17(25)15-9-10-22-24-15/h1-10H,11H2,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.324 g/mol  logS: -5.61354  SlogP: 5.0714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138642  Sterimol/B1: 2.80836  Sterimol/B2: 3.10139  Sterimol/B3: 4.66877
  Sterimol/B4: 9.41229  Sterimol/L: 13.6694 
 
 Surface and Volume Properties
  Accessible surface: 544.008  Positive charged surface: 249.258  Negative charged surface: 294.75  Volume: 298.75
  Hydrophobic surface: 337.08  Hydrophilic surface: 206.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02109508
KEYORGANICS-ZINC01406563