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ASINEX-ZINC04146838

 MMsINC code: MMs00310656
Type: Neutral
Formula: C16H14N2O2
SMILES:   OC(=O)CCNc1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C16H14N2O2/c19-15(20)9-10-17-16-11-5-1-3-7-13(11)18-14-8-4-2-6-12(14)16/h1-8H,9-10H2,(H,17,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -3.49432  SlogP: 3.2746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699605  Sterimol/B1: 2.51731  Sterimol/B2: 2.72411  Sterimol/B3: 3.86787
  Sterimol/B4: 9.64426  Sterimol/L: 13.2407 
 
 Surface and Volume Properties
  Accessible surface: 481.911  Positive charged surface: 279.805  Negative charged surface: 194.956  Volume: 253
  Hydrophobic surface: 340.634  Hydrophilic surface: 141.277
 
 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


MMs00310657
ASINEX-ZINC04146838