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KEYORGANICS-ZINC01391421

 MMsINC code: MMs02099935
Type: Neutral
Formula: C12H8F3N3O2
SMILES:   FC(F)(F)c1cc(Oc2cccnc2)c(nc1)C(=O)N
InChI:   InChI=1/C12H8F3N3O2/c13-12(14,15)7-4-9(10(11(16)19)18-5-7)20-8-2-1-3-17-6-8/h1-6H,(H2,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.209 g/mol  logS: -2.1129  SlogP: 2.6981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973623  Sterimol/B1: 2.40028  Sterimol/B2: 4.55777  Sterimol/B3: 4.5851
  Sterimol/B4: 5.82235  Sterimol/L: 12.5003 
 
 Surface and Volume Properties
  Accessible surface: 453.423  Positive charged surface: 259.712  Negative charged surface: 193.711  Volume: 222.25
  Hydrophobic surface: 215.096  Hydrophilic surface: 238.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.