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AURORAFEINCHEMIE-ZINC06740852

 MMsINC code: MMs00480634
Type: Neutral
Formula: C13H9N3O2
SMILES:   OC(=O)c1c2[nH]c(nc2ccc1)-c1ccncc1
InChI:   InChI=1/C13H9N3O2/c17-13(18)9-2-1-3-10-11(9)16-12(15-10)8-4-6-14-7-5-8/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)=34.139 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: 4.49331e-07  Sterimol/B1: 2.09983  Sterimol/B2: 2.10068  Sterimol/B3: 2.98758
  Sterimol/B4: 6.40994  Sterimol/L: 13.0832 
 
 Surface and Volume Properties
  Accessible surface: 438.851  Positive charged surface: 274.701  Negative charged surface: 164.149  Volume: 218.75
  Hydrophobic surface: 306.76  Hydrophilic surface: 132.091
 
 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


MMs00480635
AURORAFEINCHEMIE-ZINC06740852