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IBS-ZINC00092063

MMsINC code: MMs01729748

Type: Neutral
Formula: C22H15N3O
SMILES:   O\1c2c(C=C(/C/1=N/c1ccccc1)c1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C22H15N3O/c1-2-9-16(10-3-1)23-22-17(14-15-8-4-7-13-20(15)26-22)21-24-18-11-5-6-12-19(18)25-21/h1-14H,(H,24,25)/b23-22-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.382 g/mol  logS: -6.71864  SlogP: 5.2261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044074  Sterimol/B1: 2.20244  Sterimol/B2: 3.46886  Sterimol/B3: 3.6642
  Sterimol/B4: 10.6091  Sterimol/L: 15.5235 
 
 Surface and Volume Properties
  Accessible surface: 601.508  Positive charged surface: 334.659  Negative charged surface: 266.849  Volume: 327
  Hydrophobic surface: 560.826  Hydrophilic surface: 40.682
 
 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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.