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ASINEX-ZINC00091316

MMsINC code: MMs00073396

Type: Tautomer
Formula: C23H17N3
SMILES:   [nH]1c(c(nc1-c1c2c([nH]c1)cccc2)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H17N3/c1-3-9-16(10-4-1)21-22(17-11-5-2-6-12-17)26-23(25-21)19-15-24-20-14-8-7-13-18(19)20/h1-15,24H,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.0363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.41 g/mol  logS: -7.75502  SlogP: 5.892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288159  Sterimol/B1: 2.86612  Sterimol/B2: 2.96356  Sterimol/B3: 3.22232
  Sterimol/B4: 8.7283  Sterimol/L: 16.1802 
 
 Surface and Volume Properties
  Accessible surface: 596.076  Positive charged surface: 326.5  Negative charged surface: 264.296  Volume: 337.375
  Hydrophobic surface: 526.839  Hydrophilic surface: 69.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0

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MMs00073395
ASINEX-ZINC00091316