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MDPI-ZINC03852434

 MMsINC code: MMs02183877
Type: Ionized
Formula: C10H5N4O6-
SMILES:   O=C([O-])c1cn(nc1)-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H6N4O6/c15-10(16)6-4-11-12(5-6)8-2-1-7(13(17)18)3-9(8)14(19)20/h1-5H,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.172 g/mol  logS: -3.3491  SlogP: 0.0522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103782  Sterimol/B1: 2.50386  Sterimol/B2: 2.91511  Sterimol/B3: 2.91559
  Sterimol/B4: 6.31482  Sterimol/L: 14.5039 
 
 Surface and Volume Properties
  Accessible surface: 437.133  Positive charged surface: 137.63  Negative charged surface: 299.503  Volume: 208.375
  Hydrophobic surface: 162.001  Hydrophilic surface: 275.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02183876
MDPI-ZINC03852434