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ASINEX-ZINC04968254

 MMsINC code: MMs00417146
Type: Tautomer
Formula: C20H19F4N5
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCCC1)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C20H19F4N5/c21-17-9-3-14(4-10-17)13-29-19(25-26-27-29)18(28-11-1-2-12-28)15-5-7-16(8-6-15)20(22,23)24/h3-10,18H,1-2,11-13H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.399 g/mol  logS: -4.37245  SlogP: 4.7379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172633  Sterimol/B1: 3.97049  Sterimol/B2: 4.44393  Sterimol/B3: 5.55133
  Sterimol/B4: 7.64022  Sterimol/L: 13.2415 
 
 Surface and Volume Properties
  Accessible surface: 601.946  Positive charged surface: 274.821  Negative charged surface: 293.388  Volume: 348.75
  Hydrophobic surface: 464.294  Hydrophilic surface: 137.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00417145
ASINEX-ZINC04968254