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ASINEX-ZINC03947248

 MMsINC code: MMs00294656
Type: Neutral
Formula: C17H11N3O2
SMILES:   OC(=O)c1ccccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C17H11N3O2/c18-10-12(9-11-5-1-2-6-13(11)17(21)22)16-19-14-7-3-4-8-15(14)20-16/h1-9H,(H,19,20)(H,21,22)/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.294 g/mol  logS: -4.24004  SlogP: 3.32528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239397  Sterimol/B1: 2.097  Sterimol/B2: 3.18209  Sterimol/B3: 3.76208
  Sterimol/B4: 7.01804  Sterimol/L: 16.0609 
 
 Surface and Volume Properties
  Accessible surface: 515.523  Positive charged surface: 277.299  Negative charged surface: 238.225  Volume: 268.75
  Hydrophobic surface: 339.264  Hydrophilic surface: 176.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00294657
ASINEX-ZINC03947248