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PUBCHEM-ZINC01585952

 MMsINC code: MMs02815418
Type: Neutral
Formula: C7H9N3O3
SMILES:   OC(C=C)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C7H9N3O3/c1-2-6(11)5-9-4-3-8-7(9)10(12)13/h2-4,6,11H,1,5H2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.167 g/mol  logS: -1.56877  SlogP: 0.6046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877946  Sterimol/B1: 2.67377  Sterimol/B2: 3.19767  Sterimol/B3: 4.23142
  Sterimol/B4: 4.61415  Sterimol/L: 11.5452 
 
 Surface and Volume Properties
  Accessible surface: 360.614  Positive charged surface: 201.07  Negative charged surface: 159.544  Volume: 160.875
  Hydrophobic surface: 162.406  Hydrophilic surface: 198.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.