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PUBCHEM-ZINC05500488

 MMsINC code: MMs03288199
Type: Neutral
Formula: C16H16N4O4
SMILES:   OCCNC(=O)c1ccc(cc1)\C=C\c1ncc([N+](=O)[O-])n1C=C
InChI:   InChI=1/C16H16N4O4/c1-2-19-14(18-11-15(19)20(23)24)8-5-12-3-6-13(7-4-12)16(22)17-9-10-21/h2-8,11,21H,1,9-10H2,(H,17,22)/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.328 g/mol  logS: -3.27027  SlogP: 1.7843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101363  Sterimol/B1: 2.19263  Sterimol/B2: 2.53659  Sterimol/B3: 3.56388
  Sterimol/B4: 7.72859  Sterimol/L: 19.2093 
 
 Surface and Volume Properties
  Accessible surface: 586.574  Positive charged surface: 332.359  Negative charged surface: 254.215  Volume: 300.625
  Hydrophobic surface: 385.299  Hydrophilic surface: 201.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.