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NCID-ZINC01856594

 MMsINC code: MMs02372200
Type: Neutral
Formula: C19H11NO3
SMILES:   O=C1c2c(nc3c(cccc3)c2CC=O)C(=O)c2c1cccc2
InChI:   InChI=1/C19H11NO3/c21-10-9-12-11-5-3-4-8-15(11)20-17-16(12)18(22)13-6-1-2-7-14(13)19(17)23/h1-8,10H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.301 g/mol  logS: -4.69404  SlogP: 2.75157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0210254  Sterimol/B1: 2.36808  Sterimol/B2: 3.22788  Sterimol/B3: 4.48147
  Sterimol/B4: 5.76008  Sterimol/L: 14.745 
 
 Surface and Volume Properties
  Accessible surface: 494.393  Positive charged surface: 262.659  Negative charged surface: 226.767  Volume: 273.875
  Hydrophobic surface: 355.907  Hydrophilic surface: 138.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.