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NCID-ZINC01701536

 MMsINC code: MMs02331074
Type: Neutral
Formula: C13H7NO3
SMILES:   O=C1c2c(-c3c1cccc3)cccc2[N+](=O)[O-]
InChI:   InChI=1/C13H7NO3/c15-13-10-5-2-1-4-8(10)9-6-3-7-11(12(9)13)14(16)17/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.203 g/mol  logS: -5.0288  SlogP: 2.8062  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.1762e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09868  Sterimol/B3: 3.5681
  Sterimol/B4: 5.44307  Sterimol/L: 12.3515 
 
 Surface and Volume Properties
  Accessible surface: 397.306  Positive charged surface: 168.877  Negative charged surface: 216.903  Volume: 197
  Hydrophobic surface: 290.134  Hydrophilic surface: 107.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.