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CHEMBRIDGE-ZINC05016377

 MMsINC code: MMs00827235
Type: Neutral
Formula: C11H8N4O4
SMILES:   O=[N+]([O-])c1nc([N+](=O)[O-])ccc1Nc1ccccc1
InChI:   InChI=1/C11H8N4O4/c16-14(17)10-7-6-9(11(13-10)15(18)19)12-8-4-2-1-3-5-8/h1-7,12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.209 g/mol  logS: -3.95004  SlogP: 2.6416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159565  Sterimol/B1: 2.79163  Sterimol/B2: 3.88815  Sterimol/B3: 4.54291
  Sterimol/B4: 5.12318  Sterimol/L: 13.6623 
 
 Surface and Volume Properties
  Accessible surface: 437.991  Positive charged surface: 177.518  Negative charged surface: 260.472  Volume: 213.625
  Hydrophobic surface: 240.292  Hydrophilic surface: 197.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.