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PUBCHEM-ZINC00073135

 MMsINC code: MMs02631586
Type: Neutral
Formula: C10H12N2O4
SMILES:   O(CC(=O)N(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H12N2O4/c1-11(2)10(13)7-16-9-5-3-8(4-6-9)12(14)15/h3-6H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -2.29207  SlogP: 1.0618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013403  Sterimol/B1: 2.3752  Sterimol/B2: 2.51433  Sterimol/B3: 3.50401
  Sterimol/B4: 4.29698  Sterimol/L: 15.1075 
 
 Surface and Volume Properties
  Accessible surface: 434.321  Positive charged surface: 260.658  Negative charged surface: 173.662  Volume: 202
  Hydrophobic surface: 309.971  Hydrophilic surface: 124.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.