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CHEMSTAR-ZINC00397740

MMsINC code: MMs01074982

Type: Neutral
Formula: C16H12N2O3
SMILES:   O=C1N(C(=O)c2c1cccc2)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C16H12N2O3/c1-10(19)17-11-6-8-12(9-7-11)18-15(20)13-4-2-3-5-14(13)16(18)21/h2-9H,1H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.283 g/mol  logS: -3.96804  SlogP: 2.4456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00682318  Sterimol/B1: 2.38773  Sterimol/B2: 2.69234  Sterimol/B3: 3.7513
  Sterimol/B4: 4.38806  Sterimol/L: 16.8499 
 
 Surface and Volume Properties
  Accessible surface: 491.683  Positive charged surface: 267.787  Negative charged surface: 223.896  Volume: 255.875
  Hydrophobic surface: 368.855  Hydrophilic surface: 122.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.