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ASINEX-ZINC04588892

 MMsINC code: MMs00354148
Type: Neutral
Formula: C14H8N2O5
SMILES:   O1C(=N\C(=C\c2ccc([N+](=O)[O-])cc2)\C1=O)c1occc1
InChI:   InChI=1/C14H8N2O5/c17-14-11(15-13(21-14)12-2-1-7-20-12)8-9-3-5-10(6-4-9)16(18)19/h1-8H/b11-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.227 g/mol  logS: -5.59881  SlogP: 2.5323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000473108  Sterimol/B1: 2.11877  Sterimol/B2: 2.23809  Sterimol/B3: 3.80998
  Sterimol/B4: 7.19762  Sterimol/L: 15.5129 
 
 Surface and Volume Properties
  Accessible surface: 488.418  Positive charged surface: 198.826  Negative charged surface: 289.592  Volume: 241.125
  Hydrophobic surface: 312.675  Hydrophilic surface: 175.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.