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ASINEX-ZINC03626301

 MMsINC code: MMs00289191
Type: Neutral
Formula: C13H9N3O2
SMILES:   OC(=O)c1cc2nc([nH]c2cc1)-c1ncccc1
InChI:   InChI=1/C13H9N3O2/c17-13(18)8-4-5-9-11(7-8)16-12(15-9)10-3-1-2-6-14-10/h1-7H,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.234 g/mol  logS: -3.1703  SlogP: 2.3231  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.26513e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09909  Sterimol/B3: 2.57376
  Sterimol/B4: 5.62608  Sterimol/L: 15.8608 
 
 Surface and Volume Properties
  Accessible surface: 444.128  Positive charged surface: 265.053  Negative charged surface: 179.076  Volume: 219.25
  Hydrophobic surface: 294.871  Hydrophilic surface: 149.257
 
 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


MMs00289192
ASINEX-ZINC03626301