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ASINEX-ZINC00264411

 MMsINC code: MMs00102585
Type: Neutral
Formula: C17H14N2O2
SMILES:   OC(=O)c1c(n(nc1C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C17H14N2O2/c1-12-15(17(20)21)16(13-8-4-2-5-9-13)19(18-12)14-10-6-3-7-11-14/h2-11H,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -4.21676  SlogP: 3.54592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883608  Sterimol/B1: 2.46545  Sterimol/B2: 3.02821  Sterimol/B3: 3.20502
  Sterimol/B4: 9.18828  Sterimol/L: 12.6781 
 
 Surface and Volume Properties
  Accessible surface: 497.263  Positive charged surface: 265.906  Negative charged surface: 231.357  Volume: 268.25
  Hydrophobic surface: 401.799  Hydrophilic surface: 95.464
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00102586
ASINEX-ZINC00264411