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AURORAFEINCHEMIE-ZINC06740827

 MMsINC code: MMs00480596
Type: Neutral
Formula: C13H9N3O2
SMILES:   OC(=O)c1cc2[nH]c(nc2cc1)-c1ccncc1
InChI:   InChI=1/C13H9N3O2/c17-13(18)9-1-2-10-11(7-9)16-12(15-10)8-3-5-14-6-4-8/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)=40.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.234 g/mol  logS: -3.2015  SlogP: 2.3231  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.40277e-07  Sterimol/B1: 2.09847  Sterimol/B2: 2.10138  Sterimol/B3: 3.1252
  Sterimol/B4: 4.94603  Sterimol/L: 15.211 
 
 Surface and Volume Properties
  Accessible surface: 435.603  Positive charged surface: 271.239  Negative charged surface: 164.364  Volume: 217.75
  Hydrophobic surface: 290.623  Hydrophilic surface: 144.98
 
 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


MMs00480597
AURORAFEINCHEMIE-ZINC06740827