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NCID-ZINC01654730

 MMsINC code: MMs02293414
Type: Neutral
Formula: C16H14N2O4
SMILES:   O(C)c1ccccc1C(=O)C#Cc1cnc(OC)nc1OC
InChI:   InChI=1/C16H14N2O4/c1-20-14-7-5-4-6-12(14)13(19)9-8-11-10-17-16(22-3)18-15(11)21-2/h4-7,10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.298 g/mol  logS: -4.35293  SlogP: 1.73681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00668904  Sterimol/B1: 2.37921  Sterimol/B2: 2.37941  Sterimol/B3: 2.54722
  Sterimol/B4: 7.15109  Sterimol/L: 17.5299 
 
 Surface and Volume Properties
  Accessible surface: 562.205  Positive charged surface: 413.205  Negative charged surface: 149  Volume: 283.25
  Hydrophobic surface: 470.107  Hydrophilic surface: 92.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.