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ASINEX-ZINC00317108

MMsINC code: MMs00117380

Type: Neutral
Formula: C16H13N3O
SMILES:   O=C(Nc1cc(ccc1)-c1nc2c(nc1)cccc2)C
InChI:   InChI=1/C16H13N3O/c1-11(20)18-13-6-4-5-12(9-13)16-10-17-14-7-2-3-8-15(14)19-16/h2-10H,1H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.8939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.3 g/mol  logS: -3.28871  SlogP: 3.2552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00790528  Sterimol/B1: 2.16235  Sterimol/B2: 2.38743  Sterimol/B3: 2.63742
  Sterimol/B4: 8.21113  Sterimol/L: 14.8586 
 
 Surface and Volume Properties
  Accessible surface: 489.345  Positive charged surface: 288.375  Negative charged surface: 196.361  Volume: 254.375
  Hydrophobic surface: 397.876  Hydrophilic surface: 91.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.