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PUBCHEM-ZINC00677532

 MMsINC code: MMs02725933
Type: Neutral
Formula: C23H11F2N5O
SMILES:   Fc1cc(F)ccc1-c1oc(cc1)C=1C(C#N)=C(n2c(nc3c2cccc3)C=1C#N)N
InChI:   InChI=1/C23H11F2N5O/c24-12-5-6-13(16(25)9-12)19-7-8-20(31-19)21-14(10-26)22(28)30-18-4-2-1-3-17(18)29-23(30)15(21)11-27/h1-9H,28H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.371 g/mol  logS: -7.76544  SlogP: 4.67337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056271  Sterimol/B1: 3.3571  Sterimol/B2: 4.14273  Sterimol/B3: 4.34555
  Sterimol/B4: 7.38198  Sterimol/L: 19.0323 
 
 Surface and Volume Properties
  Accessible surface: 637.908  Positive charged surface: 299.477  Negative charged surface: 338.431  Volume: 357.5
  Hydrophobic surface: 453.074  Hydrophilic surface: 184.834
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.