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MAYBRIDGE-ZINC04377454

 MMsINC code: MMs02172713
Type: Neutral
Formula: C14H12N2O3
SMILES:   o1nc(-c2ccccc2)c(NC(OCC#C)=O)c1C
InChI:   InChI=1/C14H12N2O3/c1-3-9-18-14(17)15-12-10(2)19-16-13(12)11-7-5-4-6-8-11/h1,4-8H,9H2,2H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.261 g/mol  logS: -3.93736  SlogP: 2.83173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330761  Sterimol/B1: 2.47483  Sterimol/B2: 2.48149  Sterimol/B3: 3.07236
  Sterimol/B4: 8.83366  Sterimol/L: 14.4031 
 
 Surface and Volume Properties
  Accessible surface: 497.491  Positive charged surface: 242.683  Negative charged surface: 254.808  Volume: 243.25
  Hydrophobic surface: 395.353  Hydrophilic surface: 102.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.