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KEYORGANICS-ZINC01384041

 MMsINC code: MMs02095039
Type: Neutral
Formula: C15H10F4N2
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1C(F)(F)F)cccc2
InChI:   InChI=1/C15H10F4N2/c16-11-7-5-10(6-8-11)9-21-13-4-2-1-3-12(13)20-14(21)15(17,18)19/h1-8H,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.251 g/mol  logS: -4.64984  SlogP: 4.8204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135661  Sterimol/B1: 2.52264  Sterimol/B2: 3.81301  Sterimol/B3: 4.34471
  Sterimol/B4: 6.75767  Sterimol/L: 12.5006 
 
 Surface and Volume Properties
  Accessible surface: 458.998  Positive charged surface: 195.094  Negative charged surface: 263.904  Volume: 245
  Hydrophobic surface: 338.613  Hydrophilic surface: 120.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02095040
KEYORGANICS-ZINC01384041