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NCID-ZINC04522779

MMsINC code: MMs02389434

Type: Neutral
Formula: C16H12N2O3
SMILES:   O=C1c2c(cccc2NC(=O)C)C(=O)c2c1cccc2N
InChI:   InChI=1/C16H12N2O3/c1-8(19)18-12-7-3-5-10-14(12)16(21)9-4-2-6-11(17)13(9)15(10)20/h2-7H,17H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.283 g/mol  logS: -3.81533  SlogP: 2.0026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116469  Sterimol/B1: 2.42519  Sterimol/B2: 2.6368  Sterimol/B3: 3.10723
  Sterimol/B4: 7.19174  Sterimol/L: 14.0041 
 
 Surface and Volume Properties
  Accessible surface: 462.995  Positive charged surface: 270.407  Negative charged surface: 192.588  Volume: 251.75
  Hydrophobic surface: 317.683  Hydrophilic surface: 145.312
 
 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.