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NCID-ZINC01731917

 MMsINC code: MMs02354704
Type: Neutral
Formula: C13H6N2O5
SMILES:   O=C1c2c(-c3c1ccc([N+](=O)[O-])c3)c([N+](=O)[O-])ccc2
InChI:   InChI=1/C13H6N2O5/c16-13-8-5-4-7(14(17)18)6-10(8)12-9(13)2-1-3-11(12)15(19)20/h1-6H

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Potential Energy
Epot(MMFF94)=107.144 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: 0.00534021  Sterimol/B1: 2.53243  Sterimol/B2: 2.54036  Sterimol/B3: 5.0162
  Sterimol/B4: 5.38811  Sterimol/L: 13.2414 
 
 Surface and Volume Properties
  Accessible surface: 427.086  Positive charged surface: 141.99  Negative charged surface: 273.155  Volume: 215.625
  Hydrophobic surface: 233.034  Hydrophilic surface: 194.052
 
 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.