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ASINEX-ZINC00756793

 MMsINC code: MMs00157418
Type: Tautomer
Formula: C25H18N6
SMILES:   [nH]1c2c(nc1-c1ccncc1)cc(cc2)Cc1cc2nc([nH]c2cc1)-c1ccncc1
InChI:   InChI=1/C25H18N6/c1-3-20-22(30-24(28-20)18-5-9-26-10-6-18)14-16(1)13-17-2-4-21-23(15-17)31-25(29-21)19-7-11-27-12-8-19/h1-12,14-15H,13H2,(H,28,30)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.461 g/mol  logS: -7.1957  SlogP: 5.15397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090241  Sterimol/B1: 2.96091  Sterimol/B2: 3.38092  Sterimol/B3: 6.23667
  Sterimol/B4: 6.5404  Sterimol/L: 20.7234 
 
 Surface and Volume Properties
  Accessible surface: 688.483  Positive charged surface: 463.869  Negative charged surface: 224.615  Volume: 384.875
  Hydrophobic surface: 589.28  Hydrophilic surface: 99.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00157416
ASINEX-ZINC00756793