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ASINEX-ZINC00073569

 MMsINC code: MMs00069468
Type: Neutral
Formula: C17H15N4S+
SMILES:   s1cc(nc1Nc1ccccc1)-c1n2c([nH+]c1C)C=CC=C2
InChI:   InChI=1/C17H14N4S/c1-12-16(21-10-6-5-9-15(21)18-12)14-11-22-17(20-14)19-13-7-3-2-4-8-13/h2-11H,1H3,(H,19,20)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.401 g/mol  logS: -4.36039  SlogP: 3.97522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176737  Sterimol/B1: 2.31368  Sterimol/B2: 2.74849  Sterimol/B3: 3.31399
  Sterimol/B4: 7.87881  Sterimol/L: 17.3043 
 
 Surface and Volume Properties
  Accessible surface: 555.935  Positive charged surface: 332.829  Negative charged surface: 223.105  Volume: 295.875
  Hydrophobic surface: 464.263  Hydrophilic surface: 91.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00069469
ASINEX-ZINC00073569