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IBS-ZINC00191109

 MMsINC code: MMs01731898
Type: Tautomer
Formula: C16H14N4
SMILES:   [nH]1c2c(nc1C)cc(cc2)-c1cc2nc([nH]c2cc1)C
InChI:   InChI=1/C16H14N4/c1-9-17-13-5-3-11(7-15(13)19-9)12-4-6-14-16(8-12)20-10(2)18-14/h3-8H,1-2H3,(H,17,19)(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.316 g/mol  logS: -4.63524  SlogP: 3.72304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00483345  Sterimol/B1: 2.51234  Sterimol/B2: 2.51562  Sterimol/B3: 3.74957
  Sterimol/B4: 5.14612  Sterimol/L: 17.4776 
 
 Surface and Volume Properties
  Accessible surface: 509.746  Positive charged surface: 293.717  Negative charged surface: 204.957  Volume: 254.75
  Hydrophobic surface: 412.403  Hydrophilic surface: 97.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs01731897
IBS-ZINC00191109