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PUBCHEM-ZINC05161834

 MMsINC code: MMs03217298
Type: Neutral
Formula: C11H11N3O3
SMILES:   OC(=O)c1ccc(NCC(=O)NCC#N)cc1
InChI:   InChI=1/C11H11N3O3/c12-5-6-13-10(15)7-14-9-3-1-8(2-4-9)11(16)17/h1-4,14H,6-7H2,(H,13,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.227 g/mol  logS: -1.70068  SlogP: 0.436484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00754103  Sterimol/B1: 2.37482  Sterimol/B2: 2.37607  Sterimol/B3: 2.81309
  Sterimol/B4: 4.99815  Sterimol/L: 16.6712 
 
 Surface and Volume Properties
  Accessible surface: 458.008  Positive charged surface: 272.615  Negative charged surface: 185.393  Volume: 213.5
  Hydrophobic surface: 200.754  Hydrophilic surface: 257.254
 
 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


MMs03217299
PUBCHEM-ZINC05161834