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CHEMBRIDGE-ZINC04084015

MMsINC code: MMs00761382

Type: Neutral
Formula: C10H9N3O5
SMILES:   O=C1N(CCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H9N3O5/c14-10-2-1-5-11(10)8-4-3-7(12(15)16)6-9(8)13(17)18/h3-4,6H,1-2,5H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.0886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.198 g/mol  logS: -3.29397  SlogP: 1.6298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943952  Sterimol/B1: 2.43541  Sterimol/B2: 3.38235  Sterimol/B3: 3.99471
  Sterimol/B4: 6.58863  Sterimol/L: 12.6061 
 
 Surface and Volume Properties
  Accessible surface: 417.935  Positive charged surface: 188.929  Negative charged surface: 229.006  Volume: 203.5
  Hydrophobic surface: 237.53  Hydrophilic surface: 180.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.