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IBS-ZINC04428014

 MMsINC code: MMs01886104
Type: Ionized
Formula: C16H9N4O6-
SMILES:   O=C([O-])c1ccccc1Nc1c2ncccc2c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C16H10N4O6/c21-16(22)9-4-1-2-6-11(9)18-15-13(20(25)26)8-12(19(23)24)10-5-3-7-17-14(10)15/h1-8,18H,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.27 g/mol  logS: -5.40405  SlogP: 2.1583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156203  Sterimol/B1: 3.98201  Sterimol/B2: 4.04095  Sterimol/B3: 5.07274
  Sterimol/B4: 6.48794  Sterimol/L: 13.848 
 
 Surface and Volume Properties
  Accessible surface: 516.026  Positive charged surface: 207.478  Negative charged surface: 305.92  Volume: 286.25
  Hydrophobic surface: 293.554  Hydrophilic surface: 222.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01886103
IBS-ZINC04428014