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IBS-ZINC01468985

 MMsINC code: MMs01769946
Type: Tautomer
Formula: C18H14N4O4
SMILES:   O1c2cc(ccc2OC1)-c1n[nH]c(c1)C(=O)N\N=C/c1cc(O)ccc1
InChI:   InChI=1/C18H14N4O4/c23-13-3-1-2-11(6-13)9-19-22-18(24)15-8-14(20-21-15)12-4-5-16-17(7-12)26-10-25-16/h1-9,23H,10H2,(H,20,21)(H,22,24)/b19-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.334 g/mol  logS: -4.11544  SlogP: 2.2749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016023  Sterimol/B1: 2.097  Sterimol/B2: 3.14051  Sterimol/B3: 3.67464
  Sterimol/B4: 6.55045  Sterimol/L: 19.2171 
 
 Surface and Volume Properties
  Accessible surface: 597.991  Positive charged surface: 349.451  Negative charged surface: 248.54  Volume: 309.25
  Hydrophobic surface: 351.861  Hydrophilic surface: 246.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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:


MMs01769945
IBS-ZINC01468985