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IBS-ZINC02285838

 MMsINC code: MMs01823864
Type: Neutral
Formula: C19H17N3O6
SMILES:   OC(=O)CCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H17N3O6/c23-17(24)10-11-20-19(26)16(21-18(25)14-4-2-1-3-5-14)12-13-6-8-15(9-7-13)22(27)28/h1-9,12H,10-11H2,(H,20,26)(H,21,25)(H,23,24)/b16-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.36 g/mol  logS: -4.71084  SlogP: 1.9566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574693  Sterimol/B1: 3.44894  Sterimol/B2: 3.59654  Sterimol/B3: 4.52623
  Sterimol/B4: 7.58719  Sterimol/L: 17.8957 
 
 Surface and Volume Properties
  Accessible surface: 629.234  Positive charged surface: 322.305  Negative charged surface: 306.929  Volume: 337.625
  Hydrophobic surface: 389.369  Hydrophilic surface: 239.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01823865
IBS-ZINC02285838