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CHEMBLOCK-ZINC00059585

 MMsINC code: MMs00491649
Type: Tautomer
Formula: C12H11N3O2
SMILES:   o1c(ccc1\C=N\NC(=O)c1cccnc1)C
InChI:   InChI=1/C12H11N3O2/c1-9-4-5-11(17-9)8-14-15-12(16)10-3-2-6-13-7-10/h2-8H,1H3,(H,15,16)/b14-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.239 g/mol  logS: -2.34497  SlogP: 1.74692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00305165  Sterimol/B1: 2.10051  Sterimol/B2: 2.33286  Sterimol/B3: 2.51235
  Sterimol/B4: 5.7692  Sterimol/L: 16.4393 
 
 Surface and Volume Properties
  Accessible surface: 475.965  Positive charged surface: 296.699  Negative charged surface: 179.266  Volume: 218.75
  Hydrophobic surface: 367.313  Hydrophilic surface: 108.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00491648
CHEMBLOCK-ZINC00059585