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ASINEX-ZINC00462570

MMsINC code: MMs00135762

Type: Neutral
Formula: C15H14N2O
SMILES:   O(C)c1ccccc1Cn1c2c(nc1)cccc2
InChI:   InChI=1/C15H14N2O/c1-18-15-9-5-2-6-12(15)10-17-11-16-13-7-3-4-8-14(13)17/h2-9,11H,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.3315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.29 g/mol  logS: -3.51687  SlogP: 3.3596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113982  Sterimol/B1: 2.54194  Sterimol/B2: 2.76544  Sterimol/B3: 4.11259
  Sterimol/B4: 7.0786  Sterimol/L: 12.9053 
 
 Surface and Volume Properties
  Accessible surface: 457.854  Positive charged surface: 301.848  Negative charged surface: 156.006  Volume: 240.125
  Hydrophobic surface: 417.12  Hydrophilic surface: 40.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.