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ASINEX-ZINC00190525

 MMsINC code: MMs00088608
Type: Neutral
Formula: C16H11N3O6
SMILES:   O=C1N(CNc2cc(ccc2)C(O)=O)C(=O)c2c1c([N+](=O)[O-])ccc2
InChI:   InChI=1/C16H11N3O6/c20-14-11-5-2-6-12(19(24)25)13(11)15(21)18(14)8-17-10-4-1-3-9(7-10)16(22)23/h1-7,17H,8H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.279 g/mol  logS: -3.99066  SlogP: 1.9586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117066  Sterimol/B1: 2.51515  Sterimol/B2: 4.27247  Sterimol/B3: 5.32966
  Sterimol/B4: 6.14013  Sterimol/L: 15.5367 
 
 Surface and Volume Properties
  Accessible surface: 527.653  Positive charged surface: 269.161  Negative charged surface: 258.492  Volume: 281.25
  Hydrophobic surface: 276.851  Hydrophilic surface: 250.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00088609
ASINEX-ZINC00190525