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KEYORGANICS-ZINC04050589

 MMsINC code: MMs02118900
Type: Tautomer
Formula: C14H12F3N3
SMILES:   FC(F)(F)c1cc(ccc1)/C(=N/C)/Nc1cccnc1
InChI:   InChI=1/C14H12F3N3/c1-18-13(20-12-6-3-7-19-9-12)10-4-2-5-11(8-10)14(15,16)17/h2-9H,1H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.265 g/mol  logS: -3.24805  SlogP: 3.9004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878995  Sterimol/B1: 2.40943  Sterimol/B2: 3.04346  Sterimol/B3: 3.23573
  Sterimol/B4: 8.47155  Sterimol/L: 12.7464 
 
 Surface and Volume Properties
  Accessible surface: 469.512  Positive charged surface: 265.358  Negative charged surface: 204.154  Volume: 243.875
  Hydrophobic surface: 327.467  Hydrophilic surface: 142.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02118899
KEYORGANICS-ZINC04050589