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CHEMBLOCK-ZINC04498763

MMsINC code: MMs00554574

Type: Ionized
Formula: C9H7N2O4-
SMILES:   O=C([O-])c1ccccc1N\C=C/[N+](=O)[O-]
InChI:   InChI=1/C9H8N2O4/c12-9(13)7-3-1-2-4-8(7)10-5-6-11(14)15/h1-6,10H,(H,12,13)/p-1/b6-5-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.8844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.165 g/mol  logS: -2.21122  SlogP: 0.2099  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00768441  Sterimol/B1: 2.29421  Sterimol/B2: 2.61412  Sterimol/B3: 3.5967
  Sterimol/B4: 5.62086  Sterimol/L: 12.7737 
 
 Surface and Volume Properties
  Accessible surface: 380.831  Positive charged surface: 164.19  Negative charged surface: 216.641  Volume: 174.875
  Hydrophobic surface: 226.316  Hydrophilic surface: 154.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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MMs00554573
CHEMBLOCK-ZINC04498763