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ASINEX-ZINC04216345

 MMsINC code: MMs00318352
Type: Neutral
Formula: C15H16N2O2
SMILES:   OC(=O)c1cccnc1Nc1c(cc(cc1C)C)C
InChI:   InChI=1/C15H16N2O2/c1-9-7-10(2)13(11(3)8-9)17-14-12(15(18)19)5-4-6-16-14/h4-8H,1-3H3,(H,16,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -2.82258  SlogP: 3.44866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119433  Sterimol/B1: 3.19475  Sterimol/B2: 3.97  Sterimol/B3: 4.00431
  Sterimol/B4: 5.28674  Sterimol/L: 13.3925 
 
 Surface and Volume Properties
  Accessible surface: 484.953  Positive charged surface: 305.638  Negative charged surface: 179.316  Volume: 252.25
  Hydrophobic surface: 392.842  Hydrophilic surface: 92.111
 
 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


MMs00318353
ASINEX-ZINC04216345