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IFLAB-ZINC04263868

 MMsINC code: MMs02032055
Type: Neutral
Formula: C19H12N2O3
SMILES:   O=C1NC(=O)c2c1cc(NC(=O)c1cc3c(cc1)cccc3)cc2
InChI:   InChI=1/C19H12N2O3/c22-17(13-6-5-11-3-1-2-4-12(11)9-13)20-14-7-8-15-16(10-14)19(24)21-18(15)23/h1-10H,(H,20,22)(H,21,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.316 g/mol  logS: -5.88859  SlogP: 2.9757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124534  Sterimol/B1: 2.64914  Sterimol/B2: 2.76352  Sterimol/B3: 4.42987
  Sterimol/B4: 4.44077  Sterimol/L: 18.0785 
 
 Surface and Volume Properties
  Accessible surface: 544.234  Positive charged surface: 273.282  Negative charged surface: 260.137  Volume: 287.375
  Hydrophobic surface: 368.69  Hydrophilic surface: 175.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.