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CHEMBLOCK-ZINC04181874

MMsINC code: MMs00545522

Type: Neutral
Formula: C8H9N3O5
SMILES:   OCCc1c(N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C8H9N3O5/c9-7-3-5(10(13)14)4-8(11(15)16)6(7)1-2-12/h3-4,12H,1-2,9H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.8142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.176 g/mol  logS: -2.51871  SlogP: 0.61997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756107  Sterimol/B1: 2.79797  Sterimol/B2: 2.82614  Sterimol/B3: 3.32314
  Sterimol/B4: 6.48292  Sterimol/L: 12.1147 
 
 Surface and Volume Properties
  Accessible surface: 387.276  Positive charged surface: 176.725  Negative charged surface: 210.552  Volume: 178.75
  Hydrophobic surface: 139.609  Hydrophilic surface: 247.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.