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PUBCHEM-ZINC04661703

 MMsINC code: MMs03149113
Type: Neutral
Formula: C13H11N3O3
SMILES:   OC(=O)c1cc(N)ccc1C(=O)Nc1ccncc1
InChI:   InChI=1/C13H11N3O3/c14-8-1-2-10(11(7-8)13(18)19)12(17)16-9-3-5-15-6-4-9/h1-7H,14H2,(H,18,19)(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.249 g/mol  logS: -1.78701  SlogP: 1.6143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233399  Sterimol/B1: 2.41225  Sterimol/B2: 2.49582  Sterimol/B3: 3.40422
  Sterimol/B4: 7.21232  Sterimol/L: 14.2776 
 
 Surface and Volume Properties
  Accessible surface: 460.293  Positive charged surface: 301.905  Negative charged surface: 158.389  Volume: 229.875
  Hydrophobic surface: 272.337  Hydrophilic surface: 187.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03149114
PUBCHEM-ZINC04661703