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NCID-ZINC04522501

 MMsINC code: MMs02389211
Type: Neutral
Formula: C8H8N2O4
SMILES:   OC(=O)CNc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H8N2O4/c11-8(12)5-9-6-1-3-7(4-2-6)10(13)14/h1-4,9H,5H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.162 g/mol  logS: -1.96741  SlogP: 1.0913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00800925  Sterimol/B1: 2.3731  Sterimol/B2: 2.376  Sterimol/B3: 2.50572
  Sterimol/B4: 5.1225  Sterimol/L: 13.7478 
 
 Surface and Volume Properties
  Accessible surface: 380.417  Positive charged surface: 183.806  Negative charged surface: 196.611  Volume: 165.375
  Hydrophobic surface: 173.137  Hydrophilic surface: 207.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs02389212
NCID-ZINC04522501