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PUBCHEM-ZINC02548157

 MMsINC code: MMs02899077
Type: Neutral
Formula: C12H11N3O2
SMILES:   OC(=O)c1c2c(ncnc2NCC=C)ccc1
InChI:   InChI=1/C12H11N3O2/c1-2-6-13-11-10-8(12(16)17)4-3-5-9(10)14-7-15-11/h2-5,7H,1,6H2,(H,16,17)(H,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.239 g/mol  logS: -2.70777  SlogP: 1.9259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374271  Sterimol/B1: 2.30565  Sterimol/B2: 3.39902  Sterimol/B3: 4.17128
  Sterimol/B4: 5.59769  Sterimol/L: 13.099 
 
 Surface and Volume Properties
  Accessible surface: 432.665  Positive charged surface: 259.801  Negative charged surface: 166.317  Volume: 212.875
  Hydrophobic surface: 232.784  Hydrophilic surface: 199.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02899078
PUBCHEM-ZINC02548157