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ENAMINE-ZINC00127425

MMsINC code: MMs01224792

Type: Neutral
Formula: C15H12N2O5
SMILES:   Oc1cc(N/C(/O)=C/C(=O)c2ccc([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C15H12N2O5/c18-13-3-1-2-11(8-13)16-15(20)9-14(19)10-4-6-12(7-5-10)17(21)22/h1-9,16,18,20H/b15-9-

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.2107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.27 g/mol  logS: -3.94473  SlogP: 2.9946  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0115128  Sterimol/B1: 2.097  Sterimol/B2: 2.72768  Sterimol/B3: 3.24808
  Sterimol/B4: 5.33673  Sterimol/L: 18.0321 
 
 Surface and Volume Properties
  Accessible surface: 512.241  Positive charged surface: 249.476  Negative charged surface: 262.765  Volume: 261.125
  Hydrophobic surface: 311.712  Hydrophilic surface: 200.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs01224793
ENAMINE-ZINC00127425


MMs01224796
ENAMINE-ZINC00127425


MMs01224794
ENAMINE-ZINC00127425


MMs01224795
ENAMINE-ZINC00127425