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NCID-ZINC01724473

 MMsINC code: MMs02348469
Type: Neutral
Formula: C13H6N2O5
SMILES:   O=C1c2cc([N+](=O)[O-])ccc2-c2c1cccc2[N+](=O)[O-]
InChI:   InChI=1/C13H6N2O5/c16-13-9-2-1-3-11(15(19)20)12(9)8-5-4-7(14(17)18)6-10(8)13/h1-6H

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Potential Energy
Epot(MMFF94)=104.564 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: 0.00483593  Sterimol/B1: 2.53723  Sterimol/B2: 2.53775  Sterimol/B3: 4.19553
  Sterimol/B4: 5.80033  Sterimol/L: 13.3787 
 
 Surface and Volume Properties
  Accessible surface: 426.48  Positive charged surface: 140.326  Negative charged surface: 274.214  Volume: 217.625
  Hydrophobic surface: 231.101  Hydrophilic surface: 195.379
 
 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.