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ACROSORGANICS-ZINC03861608

 MMsINC code: MMs00016016
Type: Neutral
Formula: C12H9N3O5
SMILES:   Oc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChI:   InChI=1/C12H9N3O5/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.22 g/mol  logS: -4.22371  SlogP: 2.9522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135881  Sterimol/B1: 2.86035  Sterimol/B2: 3.46197  Sterimol/B3: 4.02748
  Sterimol/B4: 5.34095  Sterimol/L: 13.8949 
 
 Surface and Volume Properties
  Accessible surface: 451.371  Positive charged surface: 191.68  Negative charged surface: 259.691  Volume: 224.375
  Hydrophobic surface: 237.33  Hydrophilic surface: 214.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.