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CHEMBLOCK-ZINC04786695

 MMsINC code: MMs00580422
Type: Neutral
Formula: C18H12N4O3
SMILES:   o1cccc1C(=O)Nc1cc(ccc1)-c1nc(on1)-c1ncccc1
InChI:   InChI=1/C18H12N4O3/c23-17(15-8-4-10-24-15)20-13-6-3-5-12(11-13)16-21-18(25-22-16)14-7-1-2-9-19-14/h1-11H,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.319 g/mol  logS: -6.46979  SlogP: 3.6439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00619804  Sterimol/B1: 2.51728  Sterimol/B2: 2.6841  Sterimol/B3: 2.8168
  Sterimol/B4: 7.85711  Sterimol/L: 19.7114 
 
 Surface and Volume Properties
  Accessible surface: 584.964  Positive charged surface: 315.312  Negative charged surface: 269.652  Volume: 298.75
  Hydrophobic surface: 456.906  Hydrophilic surface: 128.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.