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ASINEX-ZINC04230645

 MMsINC code: MMs00319889
Type: Tautomer
Formula: C17H25FN6
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)C)C(C)C
InChI:   InChI=1/C17H25FN6/c1-13(2)16(23-10-8-22(3)9-11-23)17-19-20-21-24(17)12-14-4-6-15(18)7-5-14/h4-7,13,16H,8-12H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.427 g/mol  logS: -1.7731  SlogP: 2.1669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249881  Sterimol/B1: 2.22692  Sterimol/B2: 3.93281  Sterimol/B3: 4.69307
  Sterimol/B4: 8.75341  Sterimol/L: 12.1463 
 
 Surface and Volume Properties
  Accessible surface: 544.293  Positive charged surface: 359.073  Negative charged surface: 153.408  Volume: 324.125
  Hydrophobic surface: 471.625  Hydrophilic surface: 72.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00319888
ASINEX-ZINC04230645