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PUBCHEM-ZINC04639355

 MMsINC code: MMs03144397
Type: Neutral
Formula: C19H17N3O3
SMILES:   OC(=O)C(NC(=O)\C=C\c1ncccc1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H17N3O3/c23-18(9-8-14-5-3-4-10-20-14)22-17(19(24)25)11-13-12-21-16-7-2-1-6-15(13)16/h1-10,12,17,21H,11H2,(H,22,23)(H,24,25)/b9-8+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.363 g/mol  logS: -3.04672  SlogP: 2.38817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108011  Sterimol/B1: 2.40555  Sterimol/B2: 4.20802  Sterimol/B3: 5.72988
  Sterimol/B4: 7.78602  Sterimol/L: 16.3925 
 
 Surface and Volume Properties
  Accessible surface: 603.749  Positive charged surface: 346.476  Negative charged surface: 253.38  Volume: 319.875
  Hydrophobic surface: 428.335  Hydrophilic surface: 175.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03144398
PUBCHEM-ZINC04639355