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CHEMBLOCK-ZINC04170692

 MMsINC code: MMs00544491
Type: Neutral
Formula: C10H7N5O5
SMILES:   O=C(Nc1ccccc1[N+](=O)[O-])c1[nH]ncc1[N+](=O)[O-]
InChI:   InChI=1/C10H7N5O5/c16-10(9-8(15(19)20)5-11-13-9)12-6-3-1-2-4-7(6)14(17)18/h1-5H,(H,11,13)(H,12,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.196 g/mol  logS: -3.52429  SlogP: 1.4784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339924  Sterimol/B1: 2.27119  Sterimol/B2: 2.51217  Sterimol/B3: 3.20283
  Sterimol/B4: 6.59565  Sterimol/L: 13.5132 
 
 Surface and Volume Properties
  Accessible surface: 432.263  Positive charged surface: 191.076  Negative charged surface: 241.188  Volume: 213.5
  Hydrophobic surface: 210.903  Hydrophilic surface: 221.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.