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CHEMBRIDGE-ZINC04838866

 MMsINC code: MMs00796983
Type: Neutral
Formula: C12H8N2O4
SMILES:   o1c(ccc1C#N)-c1ccc(OC)cc1[N+](=O)[O-]
InChI:   InChI=1/C12H8N2O4/c1-17-8-2-4-10(11(6-8)14(15)16)12-5-3-9(7-13)18-12/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.206 g/mol  logS: -4.72317  SlogP: 2.73508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038484  Sterimol/B1: 3.13886  Sterimol/B2: 3.15313  Sterimol/B3: 3.17939
  Sterimol/B4: 5.71597  Sterimol/L: 15.2129 
 
 Surface and Volume Properties
  Accessible surface: 446.564  Positive charged surface: 240.164  Negative charged surface: 206.4  Volume: 210.375
  Hydrophobic surface: 278.662  Hydrophilic surface: 167.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.