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IBS-ZINC00660337

 MMsINC code: MMs01756590
Type: Tautomer
Formula: C23H15FN4O
SMILES:   Fc1cc(ccc1)-c1oc(cc1)\C=C/1\c2c(nc(N)c(C#N)c2C)C(C#N)=C\1C
InChI:   InChI=1/C23H15FN4O/c1-12-17(9-16-6-7-20(29-16)14-4-3-5-15(24)8-14)21-13(2)19(11-26)23(27)28-22(21)18(12)10-25/h3-9H,1-2H3,(H2,27,28)/b17-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.398 g/mol  logS: -7.18083  SlogP: 5.09429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186717  Sterimol/B1: 2.43565  Sterimol/B2: 5.38497  Sterimol/B3: 5.89964
  Sterimol/B4: 6.23052  Sterimol/L: 16.2695 
 
 Surface and Volume Properties
  Accessible surface: 603.148  Positive charged surface: 313.02  Negative charged surface: 290.128  Volume: 353.375
  Hydrophobic surface: 382.275  Hydrophilic surface: 220.873
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01756589
IBS-ZINC00660337