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NCID-ZINC04366453

 MMsINC code: MMs02384257
Type: Neutral
Formula: C8H8N2O4
SMILES:   OC(=O)CNc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C8H8N2O4/c11-8(12)5-9-6-3-1-2-4-7(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)=68.4752 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: 0.0164036  Sterimol/B1: 2.37104  Sterimol/B2: 2.47811  Sterimol/B3: 2.53769
  Sterimol/B4: 6.74477  Sterimol/L: 12.1735 
 
 Surface and Volume Properties
  Accessible surface: 374.481  Positive charged surface: 181.09  Negative charged surface: 193.39  Volume: 163.75
  Hydrophobic surface: 185.463  Hydrophilic surface: 189.018
 
 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


MMs02384258
NCID-ZINC04366453