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KEYORGANICS-ZINC04002791

 MMsINC code: MMs02115475
Type: Neutral
Formula: C13H9N3O2
SMILES:   OC(=O)c1ccc(nc1)-n1c2c(nc1)cccc2
InChI:   InChI=1/C13H9N3O2/c17-13(18)9-5-6-12(14-7-9)16-8-15-10-3-1-2-4-11(10)16/h1-8H,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.234 g/mol  logS: -2.54497  SlogP: 2.1187  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.54725e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09828  Sterimol/B3: 3.35428
  Sterimol/B4: 5.69161  Sterimol/L: 14.0707 
 
 Surface and Volume Properties
  Accessible surface: 434.043  Positive charged surface: 254.156  Negative charged surface: 179.886  Volume: 219.5
  Hydrophobic surface: 298.412  Hydrophilic surface: 135.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02115476
KEYORGANICS-ZINC04002791