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IBS-ZINC04843962

 MMsINC code: MMs01900849
Type: Neutral
Formula: C9H10N2O4
SMILES:   OC(CC(=O)N)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H10N2O4/c10-9(13)5-8(12)6-3-1-2-4-7(6)11(14)15/h1-4,8,12H,5H2,(H2,10,13)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -2.10661  SlogP: 0.5991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100021  Sterimol/B1: 2.52015  Sterimol/B2: 2.7652  Sterimol/B3: 3.43886
  Sterimol/B4: 6.45317  Sterimol/L: 12.1632 
 
 Surface and Volume Properties
  Accessible surface: 382.346  Positive charged surface: 193.779  Negative charged surface: 188.567  Volume: 178.875
  Hydrophobic surface: 182.421  Hydrophilic surface: 199.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.