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CHEMBRIDGE-ZINC04810305

 MMsINC code: MMs00788868
Type: Neutral
Formula: C23H16F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)-c1oc(cc1)\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)
C
InChI:   InChI=1/C23H16F3N3O/c1-13-8-19-20(9-14(13)2)29-22(28-19)16(12-27)11-18-6-7-21(30-18)15-4-3-5-17(10-15)23(24,25)26/h3-11H,1-2H3,(H,28,29)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.395 g/mol  logS: -8.42178  SlogP: 6.83422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00420871  Sterimol/B1: 2.63075  Sterimol/B2: 2.64559  Sterimol/B3: 3.13148
  Sterimol/B4: 7.33679  Sterimol/L: 19.7281 
 
 Surface and Volume Properties
  Accessible surface: 658.286  Positive charged surface: 308.597  Negative charged surface: 349.689  Volume: 365
  Hydrophobic surface: 473.03  Hydrophilic surface: 185.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.