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NCID-ZINC01732208

 MMsINC code: MMs02354970
Type: Neutral
Formula: C18H14N2O3
SMILES:   OC(=O)c1ccc(NC(=O)Nc2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C18H14N2O3/c21-17(22)13-8-10-14(11-9-13)19-18(23)20-16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H,21,22)(H2,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.321 g/mol  logS: -5.09933  SlogP: 4.182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127778  Sterimol/B1: 2.097  Sterimol/B2: 3.18975  Sterimol/B3: 3.46381
  Sterimol/B4: 6.13821  Sterimol/L: 17.6251 
 
 Surface and Volume Properties
  Accessible surface: 538.536  Positive charged surface: 289.359  Negative charged surface: 238.819  Volume: 284.375
  Hydrophobic surface: 393.171  Hydrophilic surface: 145.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02354971
NCID-ZINC01732208