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ASINEX-ZINC00196321

 MMsINC code: MMs00090140
Type: Neutral
Formula: C11H9N3O3S
SMILES:   s1ccnc1NC(=O)c1cccc([N+](=O)[O-])c1C
InChI:   InChI=1/C11H9N3O3S/c1-7-8(3-2-4-9(7)14(16)17)10(15)13-11-12-5-6-18-11/h2-6H,1H3,(H,12,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.277 g/mol  logS: -3.77694  SlogP: 2.61202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00593376  Sterimol/B1: 1.9999  Sterimol/B2: 2.16073  Sterimol/B3: 2.50437
  Sterimol/B4: 6.76258  Sterimol/L: 14.8211 
 
 Surface and Volume Properties
  Accessible surface: 435.273  Positive charged surface: 212.831  Negative charged surface: 222.442  Volume: 218.375
  Hydrophobic surface: 306.258  Hydrophilic surface: 129.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.