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PUBCHEM-ZINC06483436

 MMsINC code: MMs03759783
Type: Neutral
Formula: C10H9N3O3
SMILES:   O=Nc1c(n(O)[n+]([O-])c1C)-c1ccccc1
InChI:   InChI=1/C10H9N3O3/c1-7-9(11-14)10(13(16)12(7)15)8-5-3-2-4-6-8/h2-6,16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.2 g/mol  logS: -2.93418  SlogP: 1.73212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047486  Sterimol/B1: 2.49984  Sterimol/B2: 2.86353  Sterimol/B3: 3.82323
  Sterimol/B4: 5.05215  Sterimol/L: 12.5761 
 
 Surface and Volume Properties
  Accessible surface: 401.505  Positive charged surface: 180.963  Negative charged surface: 220.542  Volume: 193.125
  Hydrophobic surface: 292.768  Hydrophilic surface: 108.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.