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NCID-ZINC01750817

 MMsINC code: MMs02362066
Type: Neutral
Formula: C10H12N2O4
SMILES:   O(CCNC(=O)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H12N2O4/c1-8(13)11-6-7-16-10-4-2-9(3-5-10)12(14)15/h2-5H,6-7H2,1H3,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -2.40542  SlogP: 1.1097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474484  Sterimol/B1: 2.44814  Sterimol/B2: 2.47854  Sterimol/B3: 3.92103
  Sterimol/B4: 4.84155  Sterimol/L: 15.2003 
 
 Surface and Volume Properties
  Accessible surface: 445.694  Positive charged surface: 244.384  Negative charged surface: 201.31  Volume: 200.875
  Hydrophobic surface: 303.254  Hydrophilic surface: 142.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.