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CHEMBLOCK-ZINC04171104

 MMsINC code: MMs00544650
Type: Tautomer
Formula: C20H14FN5
SMILES:   Fc1ccc(cc1)-c1n[nH]cc1\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C20H14FN5/c1-12-2-7-17-18(8-12)25-20(24-17)14(10-22)9-15-11-23-26-19(15)13-3-5-16(21)6-4-13/h2-9,11H,1H3,(H,23,26)(H,24,25)/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.365 g/mol  logS: -5.87076  SlogP: 4.4647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194309  Sterimol/B1: 2.65579  Sterimol/B2: 3.05547  Sterimol/B3: 5.3419
  Sterimol/B4: 6.62809  Sterimol/L: 16.8962 
 
 Surface and Volume Properties
  Accessible surface: 597.725  Positive charged surface: 309.376  Negative charged surface: 288.349  Volume: 320
  Hydrophobic surface: 426.115  Hydrophilic surface: 171.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00544649
CHEMBLOCK-ZINC04171104