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CHEMBRIDGE-ZINC04952232

MMsINC code: MMs00814053

Type: Neutral
Formula: C13H15N3O4
SMILES:   O1C2COC1C(N=[N+]=[N-])C(O)C2OCc1ccccc1
InChI:   InChI=1/C13H15N3O4/c14-16-15-10-11(17)12(9-7-19-13(10)20-9)18-6-8-4-2-1-3-5-8/h1-5,9-13,17H,6-7H2/t9-,10+,11-,12+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.28 g/mol  logS: -1.92835  SlogP: 1.6331  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0926551  Sterimol/B1: 3.19726  Sterimol/B2: 3.454  Sterimol/B3: 4.01806
  Sterimol/B4: 4.48148  Sterimol/L: 15.8558 
 
 Surface and Volume Properties
  Accessible surface: 490.308  Positive charged surface: 292.664  Negative charged surface: 197.643  Volume: 246
  Hydrophobic surface: 332.92  Hydrophilic surface: 157.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.