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PUBCHEM-ZINC06537765

MMsINC code: MMs03787891

Type: Neutral
Formula: C20H15N3O2
SMILES:   O(c1cc(NC(=O)c2cc3[nH]cnc3cc2)ccc1)c1ccccc1
InChI:   InChI=1/C20H15N3O2/c24-20(14-9-10-18-19(11-14)22-13-21-18)23-15-5-4-8-17(12-15)25-16-6-2-1-3-7-16/h1-13H,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.0967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.359 g/mol  logS: -5.55728  SlogP: 4.6075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413399  Sterimol/B1: 2.37594  Sterimol/B2: 3.13822  Sterimol/B3: 4.7378
  Sterimol/B4: 7.85189  Sterimol/L: 17.0067 
 
 Surface and Volume Properties
  Accessible surface: 588.821  Positive charged surface: 345.619  Negative charged surface: 243.202  Volume: 313.875
  Hydrophobic surface: 497.595  Hydrophilic surface: 91.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.