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IBS-ZINC04428013

 MMsINC code: MMs01886102
Type: Ionized
Formula: C16H9N4O6-
SMILES:   O=C([O-])c1cc(Nc2c3ncccc3c([N+](=O)[O-])cc2[N+](=O)[O-])ccc1
InChI:   InChI=1/C16H10N4O6/c21-16(22)9-3-1-4-10(7-9)18-15-13(20(25)26)8-12(19(23)24)11-5-2-6-17-14(11)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)=114.444 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: 0.069184  Sterimol/B1: 2.24509  Sterimol/B2: 4.19432  Sterimol/B3: 4.82046
  Sterimol/B4: 7.15046  Sterimol/L: 15.8459 
 
 Surface and Volume Properties
  Accessible surface: 537.209  Positive charged surface: 205.796  Negative charged surface: 326.556  Volume: 286.375
  Hydrophobic surface: 282.557  Hydrophilic surface: 254.652
 
 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:


MMs01886101
IBS-ZINC04428013