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ASINEX-ZINC00168142

 MMsINC code: MMs00083499
Type: Neutral
Formula: C11H8N2O3
SMILES:   O(c1cc(ccc1)C(O)=O)c1ncccn1
InChI:   InChI=1/C11H8N2O3/c14-10(15)8-3-1-4-9(7-8)16-11-12-5-2-6-13-11/h1-7H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.196 g/mol  logS: -2.64159  SlogP: 1.9671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840892  Sterimol/B1: 2.57049  Sterimol/B2: 3.0742  Sterimol/B3: 3.48893
  Sterimol/B4: 6.26641  Sterimol/L: 12.6186 
 
 Surface and Volume Properties
  Accessible surface: 415.638  Positive charged surface: 261.009  Negative charged surface: 154.63  Volume: 193
  Hydrophobic surface: 286.549  Hydrophilic surface: 129.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00083500
ASINEX-ZINC00168142