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ACROSORGANICS-ZINC01556210

 MMsINC code: MMs00009194
Type: Neutral
Formula: C13H6N2O5
SMILES:   O=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2
InChI:   InChI=1/C13H6N2O5/c16-13-11-5-7(14(17)18)1-3-9(11)10-4-2-8(15(19)20)6-12(10)13/h1-6H

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Potential Energy
Epot(MMFF94)=96.4533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.2 g/mol  logS: -5.81903  SlogP: 2.7144  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.48187e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09811  Sterimol/B3: 2.79518
  Sterimol/B4: 5.9214  Sterimol/L: 15.0633 
 
 Surface and Volume Properties
  Accessible surface: 435.97  Positive charged surface: 139.776  Negative charged surface: 284.269  Volume: 215.5
  Hydrophobic surface: 226.962  Hydrophilic surface: 209.008
 
 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.