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ASINEX-ZINC03148983

 MMsINC code: MMs00286890
Type: Ionized
Formula: C16H12N4O4-2
SMILES:   O=C([O-])c1cnc2n(ncc2c1NCCC(=O)[O-])-c1ccccc1
InChI:   InChI=1/C16H14N4O4/c21-13(22)6-7-17-14-11-9-19-20(10-4-2-1-3-5-10)15(11)18-8-12(14)16(23)24/h1-5,8-9H,6-7H2,(H,17,18)(H,21,22)(H,23,24)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.296 g/mol  logS: -3.52891  SlogP: -0.6641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00591404  Sterimol/B1: 2.37487  Sterimol/B2: 2.37629  Sterimol/B3: 4.46549
  Sterimol/B4: 6.94341  Sterimol/L: 17.082 
 
 Surface and Volume Properties
  Accessible surface: 532.333  Positive charged surface: 285.122  Negative charged surface: 241.504  Volume: 285
  Hydrophobic surface: 335.087  Hydrophilic surface: 197.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs00286889
ASINEX-ZINC03148983