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IBS-ZINC05577847

 MMsINC code: MMs01957127
Type: Neutral
Formula: C14H11N3O3
SMILES:   O1N2C(=NC(=O)/C(=C\c3ccc(O)cc3)/C2=N)C=C1C
InChI:   InChI=1/C14H11N3O3/c1-8-6-12-16-14(19)11(13(15)17(12)20-8)7-9-2-4-10(18)5-3-9/h2-7,15,18H,1H3/b11-7+,15-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.26 g/mol  logS: -3.65782  SlogP: 1.84257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314287  Sterimol/B1: 2.42949  Sterimol/B2: 2.57991  Sterimol/B3: 3.34994
  Sterimol/B4: 7.56181  Sterimol/L: 13.9409 
 
 Surface and Volume Properties
  Accessible surface: 471.139  Positive charged surface: 251.806  Negative charged surface: 219.332  Volume: 238.625
  Hydrophobic surface: 306.128  Hydrophilic surface: 165.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.