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NCID-ZINC04990828

MMsINC code: MMs02424813

Type: Neutral
Formula: C8H6N4O5
SMILES:   OCn1ncc2cc([N+](=O)[O-])c([N+](=O)[O-])cc12
InChI:   InChI=1/C8H6N4O5/c13-4-10-6-2-8(12(16)17)7(11(14)15)1-5(6)3-9-10/h1-3,13H,4H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.8994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.159 g/mol  logS: -2.64503  SlogP: 1.0689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341487  Sterimol/B1: 2.62467  Sterimol/B2: 2.68266  Sterimol/B3: 3.48315
  Sterimol/B4: 6.43505  Sterimol/L: 11.4601 
 
 Surface and Volume Properties
  Accessible surface: 400.678  Positive charged surface: 175.744  Negative charged surface: 219.07  Volume: 180.125
  Hydrophobic surface: 167.148  Hydrophilic surface: 233.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.