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CHEMBRIDGE-ZINC00120178

 MMsINC code: MMs00589339
Type: Neutral
Formula: C8H5N3O4
SMILES:   O=C1NNC(=O)c2c1cc([N+](=O)[O-])cc2
InChI:   InChI=1/C8H5N3O4/c12-7-5-2-1-4(11(14)15)3-6(5)8(13)10-9-7/h1-3H,(H,9,12)(H,10,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.145 g/mol  logS: -2.72813  SlogP: -0.017  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.32999e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09868  Sterimol/B3: 3.00701
  Sterimol/B4: 5.71951  Sterimol/L: 11.3711 
 
 Surface and Volume Properties
  Accessible surface: 348.216  Positive charged surface: 151.355  Negative charged surface: 196.861  Volume: 160.375
  Hydrophobic surface: 110.642  Hydrophilic surface: 237.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.