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IBS-ZINC00232290

 MMsINC code: MMs01733258
Type: Neutral
Formula: C14H11N3O3
SMILES:   OC(=O)c1ccc(cc1)\C=N\NC(=O)c1ncccc1
InChI:   InChI=1/C14H11N3O3/c18-13(12-3-1-2-8-15-12)17-16-9-10-4-6-11(7-5-10)14(19)20/h1-9H,(H,17,18)(H,19,20)/b16-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.26 g/mol  logS: -2.40233  SlogP: 1.5437  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.68532e-07  Sterimol/B1: 2.0972  Sterimol/B2: 2.10227  Sterimol/B3: 2.85146
  Sterimol/B4: 5.1679  Sterimol/L: 17.9984 
 
 Surface and Volume Properties
  Accessible surface: 510.093  Positive charged surface: 299.08  Negative charged surface: 211.013  Volume: 248.75
  Hydrophobic surface: 321.425  Hydrophilic surface: 188.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01733259
IBS-ZINC00232290