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ASINEX-ZINC03137305

 MMsINC code: MMs00286613
Type: Neutral
Formula: C16H12N2O5
SMILES:   OC(=O)/C(/NC(=O)c1ccc([N+](=O)[O-])cc1)=C/c1ccccc1
InChI:   InChI=1/C16H12N2O5/c19-15(12-6-8-13(9-7-12)18(22)23)17-14(16(20)21)10-11-4-2-1-3-5-11/h1-10H,(H,17,19)(H,20,21)/b14-10-

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Potential Energy
Epot(MMFF94)=132.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.281 g/mol  logS: -4.65635  SlogP: 2.4503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585169  Sterimol/B1: 2.54035  Sterimol/B2: 2.69786  Sterimol/B3: 3.65447
  Sterimol/B4: 9.19858  Sterimol/L: 14.4902 
 
 Surface and Volume Properties
  Accessible surface: 521.016  Positive charged surface: 233.079  Negative charged surface: 287.937  Volume: 272.875
  Hydrophobic surface: 317.68  Hydrophilic surface: 203.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00286614
ASINEX-ZINC03137305