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ASINEX-ZINC00133150

 MMsINC code: MMs00080607
Type: Neutral
Formula: C17H14N2O4
SMILES:   o1c2c(cc1C(=O)NNC(=O)COc1ccccc1)cccc2
InChI:   InChI=1/C17H14N2O4/c20-16(11-22-13-7-2-1-3-8-13)18-19-17(21)15-10-12-6-4-5-9-14(12)23-15/h1-10H,11H2,(H,18,20)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.309 g/mol  logS: -5.25847  SlogP: 2.2728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00143967  Sterimol/B1: 2.3737  Sterimol/B2: 2.3764  Sterimol/B3: 4.13407
  Sterimol/B4: 4.24084  Sterimol/L: 20.6749 
 
 Surface and Volume Properties
  Accessible surface: 580.293  Positive charged surface: 316.969  Negative charged surface: 257.398  Volume: 285.625
  Hydrophobic surface: 448.519  Hydrophilic surface: 131.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.