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PUBCHEM-ZINC00351500

 MMsINC code: MMs02661203
Type: Neutral
Formula: C18H14N2O2
SMILES:   OC(=O)c1ccc(cc1)C1Nc2c3c(ccc2)cccc3N1
InChI:   InChI=1/C18H14N2O2/c21-18(22)13-9-7-12(8-10-13)17-19-14-5-1-3-11-4-2-6-15(20-17)16(11)14/h1-10,17,19-20H,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.322 g/mol  logS: -4.62255  SlogP: 4.1697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287715  Sterimol/B1: 2.6171  Sterimol/B2: 2.8555  Sterimol/B3: 5.87462
  Sterimol/B4: 7.24122  Sterimol/L: 12.4859 
 
 Surface and Volume Properties
  Accessible surface: 494.182  Positive charged surface: 290.04  Negative charged surface: 195.275  Volume: 274.25
  Hydrophobic surface: 353.425  Hydrophilic surface: 140.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs02661204
PUBCHEM-ZINC00351500