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ASINEX-ZINC03148983

 MMsINC code: MMs00286889
Type: Neutral
Formula: C16H14N4O4
SMILES:   OC(=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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.312 g/mol  logS: -3.00801  SlogP: 2.0053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388357  Sterimol/B1: 3.12572  Sterimol/B2: 3.58003  Sterimol/B3: 3.61021
  Sterimol/B4: 6.68901  Sterimol/L: 16.7853 
 
 Surface and Volume Properties
  Accessible surface: 550.851  Positive charged surface: 347.423  Negative charged surface: 199.029  Volume: 288.5
  Hydrophobic surface: 333.442  Hydrophilic surface: 217.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs00286890
ASINEX-ZINC03148983