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ASINEX-ZINC00172024

 MMsINC code: MMs00084007
Type: Neutral
Formula: C10H7N3O3S
SMILES:   s1ccnc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H7N3O3S/c14-9(12-10-11-5-6-17-10)7-1-3-8(4-2-7)13(15)16/h1-6H,(H,11,12,14)

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Potential Energy
Epot(MMFF94)=62.0001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.25 g/mol  logS: -3.61647  SlogP: 2.3036  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.89756e-07  Sterimol/B1: 2.17721  Sterimol/B2: 2.19279  Sterimol/B3: 2.49828
  Sterimol/B4: 5.10126  Sterimol/L: 15.2196 
 
 Surface and Volume Properties
  Accessible surface: 425.712  Positive charged surface: 188.17  Negative charged surface: 237.542  Volume: 202.875
  Hydrophobic surface: 275.529  Hydrophilic surface: 150.183
 
 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.