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ASINEX-ZINC00110451

 MMsINC code: MMs00076543
Type: Neutral
Formula: C16H12N2O6
SMILES:   O1C(=Nc2c(cc(OC)c(OC)c2)C1=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H12N2O6/c1-22-13-7-11-12(8-14(13)23-2)17-15(24-16(11)19)9-4-3-5-10(6-9)18(20)21/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.28 g/mol  logS: -5.40615  SlogP: 2.8607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00872118  Sterimol/B1: 2.40714  Sterimol/B2: 2.61609  Sterimol/B3: 2.6553
  Sterimol/B4: 7.55246  Sterimol/L: 16.8684 
 
 Surface and Volume Properties
  Accessible surface: 555.771  Positive charged surface: 326.635  Negative charged surface: 229.136  Volume: 279.75
  Hydrophobic surface: 384.136  Hydrophilic surface: 171.635
 
 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.