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CHEMBRIDGE-ZINC00438536

 MMsINC code: MMs00615293
Type: Tautomer
Formula: C11H9N3O4
SMILES:   Oc1cc(ccc1O)\C=N/C1=CNC(=O)NC1=O
InChI:   InChI=1/C11H9N3O4/c15-8-2-1-6(3-9(8)16)4-12-7-5-13-11(18)14-10(7)17/h1-5,15-16H,(H2,13,14,17,18)/b12-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.21 g/mol  logS: -1.64992  SlogP: 0.1975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177552  Sterimol/B1: 3.57054  Sterimol/B2: 3.71668  Sterimol/B3: 3.97452
  Sterimol/B4: 5.3235  Sterimol/L: 10.9887 
 
 Surface and Volume Properties
  Accessible surface: 406.326  Positive charged surface: 231.512  Negative charged surface: 174.814  Volume: 204.875
  Hydrophobic surface: 150.992  Hydrophilic surface: 255.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00615292
CHEMBRIDGE-ZINC00438536