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PUBCHEM-ZINC04775494

 MMsINC code: MMs03169606
Type: Neutral
Formula: C12H10N4O4
SMILES:   O=[N+]([O-])c1ccc(NNc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C12H10N4O4/c17-15(18)11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)16(19)20/h1-8,13-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.236 g/mol  logS: -4.10138  SlogP: 2.942  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.33267e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10276  Sterimol/B3: 2.49069
  Sterimol/B4: 5.34334  Sterimol/L: 17.1733 
 
 Surface and Volume Properties
  Accessible surface: 481.394  Positive charged surface: 183.165  Negative charged surface: 298.229  Volume: 232
  Hydrophobic surface: 293.106  Hydrophilic surface: 188.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.