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ASINEX-ZINC04375245

 MMsINC code: MMs00328087
Type: Tautomer
Formula: C21H23FN8
SMILES:   Fc1cc2nnn(c2cc1)C1CCN(CC1)Cc1nnnn1CCc1ccccc1
InChI:   InChI=1/C21H23FN8/c22-17-6-7-20-19(14-17)23-26-30(20)18-9-11-28(12-10-18)15-21-24-25-27-29(21)13-8-16-4-2-1-3-5-16/h1-7,14,18H,8-13,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.469 g/mol  logS: -3.0696  SlogP: 3.26497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846656  Sterimol/B1: 2.55985  Sterimol/B2: 3.70514  Sterimol/B3: 3.90196
  Sterimol/B4: 9.90251  Sterimol/L: 16.6443 
 
 Surface and Volume Properties
  Accessible surface: 668.912  Positive charged surface: 349.762  Negative charged surface: 284.916  Volume: 377.5
  Hydrophobic surface: 562.7  Hydrophilic surface: 106.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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:


MMs00328086
ASINEX-ZINC04375245