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ASINEX-ZINC04610703

 MMsINC code: MMs00355590
Type: Tautomer
Formula: C21H21N7
SMILES:   n1ccccc1N1CCN(CC1)c1ncnc2n(ncc12)Cc1ccccc1
InChI:   InChI=1/C21H21N7/c1-2-6-17(7-3-1)15-28-21-18(14-25-28)20(23-16-24-21)27-12-10-26(11-13-27)19-8-4-5-9-22-19/h1-9,14,16H,10-13,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.448 g/mol  logS: -4.15925  SlogP: 2.8626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616515  Sterimol/B1: 2.35651  Sterimol/B2: 3.93568  Sterimol/B3: 5.28503
  Sterimol/B4: 5.64694  Sterimol/L: 19.3845 
 
 Surface and Volume Properties
  Accessible surface: 640.682  Positive charged surface: 468.209  Negative charged surface: 167.948  Volume: 360.125
  Hydrophobic surface: 534.426  Hydrophilic surface: 106.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00355589
ASINEX-ZINC04610703