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NCID-ZINC04722098

 MMsINC code: MMs02397411
Type: Neutral
Formula: C12H7N5O5
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])cc2[n+]([O-])n(nc12)-c1ccccc1
InChI:   InChI=1/C12H7N5O5/c18-15-10-6-9(16(19)20)7-11(17(21)22)12(10)13-14(15)8-4-2-1-3-5-8/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.218 g/mol  logS: -4.78828  SlogP: 1.4753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00542983  Sterimol/B1: 2.38661  Sterimol/B2: 2.38662  Sterimol/B3: 4.46251
  Sterimol/B4: 5.30616  Sterimol/L: 15.2599 
 
 Surface and Volume Properties
  Accessible surface: 471.603  Positive charged surface: 150.453  Negative charged surface: 321.15  Volume: 235.875
  Hydrophobic surface: 264.211  Hydrophilic surface: 207.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.