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PUBCHEM-ZINC06508874

 MMsINC code: MMs03776148
Type: Neutral
Formula: C16H12N7OS+
SMILES:   s1cc(nc1NC(=O)c1cc(-[n+]2[nH]nnc2)ccc1)-c1ncccc1
InChI:   InChI=1/C16H11N7OS/c24-15(11-4-3-5-12(8-11)23-10-18-21-22-23)20-16-19-14(9-25-16)13-6-1-2-7-17-13/h1-10H,(H,19,20,24)/p+1

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Potential Energy
Epot(MMFF94)=123.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.386 g/mol  logS: -3.57614  SlogP: 1.8522  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.51518e-07  Sterimol/B1: 2.18364  Sterimol/B2: 2.18636  Sterimol/B3: 3.40578
  Sterimol/B4: 5.95547  Sterimol/L: 19.8663 
 
 Surface and Volume Properties
  Accessible surface: 576.137  Positive charged surface: 309.332  Negative charged surface: 266.804  Volume: 303.875
  Hydrophobic surface: 379.558  Hydrophilic surface: 196.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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: no related molecules available.