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ASINEX-ZINC00815374

 MMsINC code: MMs00178358
Type: Neutral
Formula: C20H15F2N5O2
SMILES:   FC(F)C=1n2ncc(c2N=C(C=1)c1ccc(OC)cc1)C(=O)Nc1cccnc1
InChI:   InChI=1/C20H15F2N5O2/c1-29-14-6-4-12(5-7-14)16-9-17(18(21)22)27-19(26-16)15(11-24-27)20(28)25-13-3-2-8-23-10-13/h2-11,18H,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.369 g/mol  logS: -4.26028  SlogP: 4.1993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106863  Sterimol/B1: 2.65437  Sterimol/B2: 2.66794  Sterimol/B3: 2.78006
  Sterimol/B4: 9.59618  Sterimol/L: 17.7835 
 
 Surface and Volume Properties
  Accessible surface: 641.353  Positive charged surface: 392.497  Negative charged surface: 248.856  Volume: 342.5
  Hydrophobic surface: 481.18  Hydrophilic surface: 160.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.