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PUBCHEM-ZINC05513118

 MMsINC code: MMs03293052
Type: Neutral
Formula: C13H10N4O4
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=N\Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10N4O4/c18-16(19)12-5-1-10(2-6-12)9-14-15-11-3-7-13(8-4-11)17(20)21/h1-9,15H/b14-9+

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Potential Energy
Epot(MMFF94)=98.5357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.247 g/mol  logS: -4.58737  SlogP: 2.949  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.69449e-07  Sterimol/B1: 2.09893  Sterimol/B2: 2.10098  Sterimol/B3: 2.57817
  Sterimol/B4: 5.86728  Sterimol/L: 17.9123 
 
 Surface and Volume Properties
  Accessible surface: 506.018  Positive charged surface: 204.605  Negative charged surface: 301.413  Volume: 246.25
  Hydrophobic surface: 297.594  Hydrophilic surface: 208.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.