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SIAL-ZINC04566941

 MMsINC code: MMs03923685
Type: Neutral
Formula: C7H7N3O3
SMILES:   O1C=C(OC)C(=O)C=C1CN=[N+]=[N-]
InChI:   InChI=1/C7H7N3O3/c1-12-7-4-13-5(2-6(7)11)3-9-10-8/h2,4H,3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.151 g/mol  logS: -1.50827  SlogP: 1.2677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0335367  Sterimol/B1: 2.65687  Sterimol/B2: 2.77621  Sterimol/B3: 3.6415
  Sterimol/B4: 5.22841  Sterimol/L: 12.4352 
 
 Surface and Volume Properties
  Accessible surface: 369.25  Positive charged surface: 190.809  Negative charged surface: 178.441  Volume: 153
  Hydrophobic surface: 209.07  Hydrophilic surface: 160.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.