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MAYBRIDGE-ZINC00098660

 MMsINC code: MMs02131371
Type: Neutral
Formula: C13H11N3O3
SMILES:   OC(=O)\C=C\C(=O)Nc1n(ncc1)-c1ccccc1
InChI:   InChI=1/C13H11N3O3/c17-12(6-7-13(18)19)15-11-8-9-14-16(11)10-4-2-1-3-5-10/h1-9H,(H,15,17)(H,18,19)/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.249 g/mol  logS: -2.5538  SlogP: 1.4516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020998  Sterimol/B1: 2.42214  Sterimol/B2: 2.71312  Sterimol/B3: 2.79831
  Sterimol/B4: 8.33035  Sterimol/L: 15.186 
 
 Surface and Volume Properties
  Accessible surface: 482.349  Positive charged surface: 252.494  Negative charged surface: 229.855  Volume: 233.25
  Hydrophobic surface: 330.727  Hydrophilic surface: 151.622
 
 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


MMs02131372
MAYBRIDGE-ZINC00098660