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ASINEX-ZINC00348992

 MMsINC code: MMs00122215
Type: Neutral
Formula: C20H16N6
SMILES:   [nH]1c2cc(N)ccc2nc1-c1cc(ccc1)-c1[nH]c2cc(N)ccc2n1
InChI:   InChI=1/C20H16N6/c21-13-4-6-15-17(9-13)25-19(23-15)11-2-1-3-12(8-11)20-24-16-7-5-14(22)10-18(16)26-20/h1-10H,21-22H2,(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.39 g/mol  logS: -7.03736  SlogP: 3.9376  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.57123e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09878  Sterimol/B3: 2.56382
  Sterimol/B4: 8.14011  Sterimol/L: 20.0785 
 
 Surface and Volume Properties
  Accessible surface: 605.629  Positive charged surface: 368.609  Negative charged surface: 237.02  Volume: 324.875
  Hydrophobic surface: 412.259  Hydrophilic surface: 193.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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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Ions/Tautomers related molecules


MMs00122216
ASINEX-ZINC00348992