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IBS-ZINC02264981

 MMsINC code: MMs01818650
Type: Neutral
Formula: C11H9N3O3
SMILES:   OC(=O)c1ccccc1N\C=C(/C(=O)N)\C#N
InChI:   InChI=1/C11H9N3O3/c12-5-7(10(13)15)6-14-9-4-2-1-3-8(9)11(16)17/h1-4,6,14H,(H2,13,15)(H,16,17)/b7-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.211 g/mol  logS: -2.08883  SlogP: 0.689484  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00189882  Sterimol/B1: 2.1861  Sterimol/B2: 2.3257  Sterimol/B3: 3.52345
  Sterimol/B4: 6.2589  Sterimol/L: 12.5706 
 
 Surface and Volume Properties
  Accessible surface: 423.503  Positive charged surface: 235.266  Negative charged surface: 188.237  Volume: 203
  Hydrophobic surface: 180.334  Hydrophilic surface: 243.169
 
 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


MMs01818651
IBS-ZINC02264981