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PUBCHEM-ZINC00331188

 MMsINC code: MMs02656665
Type: Neutral
Formula: C9H12N2O4
SMILES:   O(CC)c1cc(OCC)cnc1[N+](=O)[O-]
InChI:   InChI=1/C9H12N2O4/c1-3-14-7-5-8(15-4-2)9(10-6-7)11(12)13/h5-6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -1.98341  SlogP: 1.7872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237169  Sterimol/B1: 2.37515  Sterimol/B2: 2.37623  Sterimol/B3: 2.94382
  Sterimol/B4: 7.11165  Sterimol/L: 13.2119 
 
 Surface and Volume Properties
  Accessible surface: 423.713  Positive charged surface: 271.877  Negative charged surface: 151.836  Volume: 191.75
  Hydrophobic surface: 265.022  Hydrophilic surface: 158.691
 
 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.