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ACROSORGANICS-ZINC04284390

 MMsINC code: MMs00018061
Type: Neutral
Formula: C13H9N3O5
SMILES:   Oc1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1C(O)=O
InChI:   InChI=1/C13H9N3O5/c17-12-7-9(3-6-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21/h1-7,17H,(H,18,19)/b15-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.231 g/mol  logS: -3.67536  SlogP: 3.414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00117975  Sterimol/B1: 2.09954  Sterimol/B2: 2.24298  Sterimol/B3: 2.48696
  Sterimol/B4: 5.47904  Sterimol/L: 17.2342 
 
 Surface and Volume Properties
  Accessible surface: 494.334  Positive charged surface: 234.028  Negative charged surface: 260.306  Volume: 239.125
  Hydrophobic surface: 280.089  Hydrophilic surface: 214.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00018062
ACROSORGANICS-ZINC04284390