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CHEMBRIDGE-ZINC04409861

 MMsINC code: MMs00769209
Type: Neutral
Formula: C12H9N5O4
SMILES:   O=[N+]([O-])c1ccc(NN=Nc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C12H9N5O4/c18-16(19)11-5-1-9(2-6-11)13-15-14-10-3-7-12(8-4-10)17(20)21/h1-8H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.235 g/mol  logS: -4.55543  SlogP: 3.6138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170749  Sterimol/B1: 2.097  Sterimol/B2: 3.24032  Sterimol/B3: 3.74543
  Sterimol/B4: 5.13687  Sterimol/L: 16.5461 
 
 Surface and Volume Properties
  Accessible surface: 482.142  Positive charged surface: 163.697  Negative charged surface: 318.445  Volume: 235.25
  Hydrophobic surface: 308.707  Hydrophilic surface: 173.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.