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NCID-ZINC05420807

 MMsINC code: MMs02460667
Type: Neutral
Formula: C10H14N2O4
SMILES:   OCCN(CCO)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H14N2O4/c13-7-5-11(6-8-14)9-1-3-10(4-2-9)12(15)16/h1-4,13-14H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.232 g/mol  logS: -1.69744  SlogP: 0.3858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140247  Sterimol/B1: 2.72066  Sterimol/B2: 3.51286  Sterimol/B3: 3.97632
  Sterimol/B4: 5.56407  Sterimol/L: 11.6985 
 
 Surface and Volume Properties
  Accessible surface: 422.856  Positive charged surface: 269.642  Negative charged surface: 153.214  Volume: 208.375
  Hydrophobic surface: 240.016  Hydrophilic surface: 182.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.