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CHEMSTAR-ZINC00262462

 MMsINC code: MMs01074231
Type: Neutral
Formula: C19H17N3O3
SMILES:   O1c2cc(ccc2OC1)\C=N\NC(=O)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H17N3O3/c23-19(8-6-14-11-20-16-4-2-1-3-15(14)16)22-21-10-13-5-7-17-18(9-13)25-12-24-17/h1-5,7,9-11,20H,6,8,12H2,(H,22,23)/b21-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.363 g/mol  logS: -3.72654  SlogP: 2.97947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331207  Sterimol/B1: 2.49753  Sterimol/B2: 3.28584  Sterimol/B3: 4.25075
  Sterimol/B4: 6.83774  Sterimol/L: 21.0163 
 
 Surface and Volume Properties
  Accessible surface: 610.714  Positive charged surface: 381.777  Negative charged surface: 224.218  Volume: 316.75
  Hydrophobic surface: 427.337  Hydrophilic surface: 183.377
 
 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


MMs01074232
CHEMSTAR-ZINC00262462