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ACROSORGANICS-ZINC03860945

 MMsINC code: MMs00015653
Type: Neutral
Formula: C12H9N3O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1Nc1ccccc1
InChI:   InChI=1/C12H9N3O4/c16-14(17)10-6-7-11(12(8-10)15(18)19)13-9-4-2-1-3-5-9/h1-8,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.221 g/mol  logS: -4.58566  SlogP: 3.2466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144608  Sterimol/B1: 2.73235  Sterimol/B2: 4.15566  Sterimol/B3: 4.55795
  Sterimol/B4: 4.91576  Sterimol/L: 13.6641 
 
 Surface and Volume Properties
  Accessible surface: 437.585  Positive charged surface: 177.923  Negative charged surface: 259.662  Volume: 217.75
  Hydrophobic surface: 273.34  Hydrophilic surface: 164.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.