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NCID-ZINC01859107

 MMsINC code: MMs02372969
Type: Ionized
Formula: C8H7N2O4-
SMILES:   O=C([O-])c1nc(C)c(C)c([N+](=O)[O-])c1
InChI:   InChI=1/C8H8N2O4/c1-4-5(2)9-6(8(11)12)3-7(4)10(13)14/h3H,1-2H3,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.154 g/mol  logS: -1.7736  SlogP: -0.02986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531401  Sterimol/B1: 2.63182  Sterimol/B2: 2.84786  Sterimol/B3: 4.61905
  Sterimol/B4: 5.22669  Sterimol/L: 10.3876 
 
 Surface and Volume Properties
  Accessible surface: 364.667  Positive charged surface: 156.509  Negative charged surface: 208.158  Volume: 163.125
  Hydrophobic surface: 185.876  Hydrophilic surface: 178.791
 
 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:


MMs02372968
NCID-ZINC01859107