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ASINEX-ZINC00246783

 MMsINC code: MMs00098635
Type: Tautomer
Formula: C16H14N6S
SMILES:   s1cc(nc1Nc1nccc(c1)C)-c1n2C=CC=Nc2nc1C
InChI:   InChI=1/C16H14N6S/c1-10-4-6-17-13(8-10)21-16-20-12(9-23-16)14-11(2)19-15-18-5-3-7-22(14)15/h3-9H,1-2H3,(H,17,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.396 g/mol  logS: -4.3592  SlogP: 3.94864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152472  Sterimol/B1: 2.54255  Sterimol/B2: 3.43567  Sterimol/B3: 4.8179
  Sterimol/B4: 4.97131  Sterimol/L: 18.151 
 
 Surface and Volume Properties
  Accessible surface: 552.784  Positive charged surface: 339.52  Negative charged surface: 213.264  Volume: 295.375
  Hydrophobic surface: 423.464  Hydrophilic surface: 129.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00098634
ASINEX-ZINC00246783