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CHEMBRIDGE-ZINC03882982

 MMsINC code: MMs00756561
Type: Neutral
Formula: C9H10N2O5
SMILES:   OC(C(N)C(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H10N2O5/c10-7(9(13)14)8(12)5-3-1-2-4-6(5)11(15)16/h1-4,7-8,12H,10H2,(H,13,14)/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.188 g/mol  logS: -1.63333  SlogP: 0.1356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101923  Sterimol/B1: 2.43216  Sterimol/B2: 3.08572  Sterimol/B3: 3.60021
  Sterimol/B4: 6.54587  Sterimol/L: 11.8922 
 
 Surface and Volume Properties
  Accessible surface: 379.993  Positive charged surface: 178.881  Negative charged surface: 201.112  Volume: 187.875
  Hydrophobic surface: 159.944  Hydrophilic surface: 220.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00756562
CHEMBRIDGE-ZINC03882982