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ENAMINE-ZINC05343702

 MMsINC code: MMs01608298
Type: Neutral
Formula: C18H13F2N5O
SMILES:   Fc1cc(F)ccc1C(=O)Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H13F2N5O/c1-10-8-16(23-17(26)12-7-6-11(19)9-13(12)20)25(24-10)18-21-14-4-2-3-5-15(14)22-18/h2-9H,1H3,(H,21,22)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.332 g/mol  logS: -5.74483  SlogP: 3.58752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00340611  Sterimol/B1: 1.969  Sterimol/B2: 2.09901  Sterimol/B3: 2.51206
  Sterimol/B4: 11.2261  Sterimol/L: 15.648 
 
 Surface and Volume Properties
  Accessible surface: 575.005  Positive charged surface: 293.212  Negative charged surface: 281.794  Volume: 306.75
  Hydrophobic surface: 499.579  Hydrophilic surface: 75.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.