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IBS-ZINC01825234

 MMsINC code: MMs01777577
Type: Neutral
Formula: C19H15N3O7
SMILES:   OC(=O)c1ccccc1C(=O)NCCc1c2cc([N+](=O)[O-])ccc2[nH]c1C(O)=O
InChI:   InChI=1/C19H15N3O7/c23-17(12-3-1-2-4-13(12)18(24)25)20-8-7-11-14-9-10(22(28)29)5-6-15(14)21-16(11)19(26)27/h1-6,9,21H,7-8H2,(H,20,23)(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.343 g/mol  logS: -4.53223  SlogP: 2.44497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471763  Sterimol/B1: 2.22803  Sterimol/B2: 4.52899  Sterimol/B3: 5.27185
  Sterimol/B4: 7.61533  Sterimol/L: 16.8692 
 
 Surface and Volume Properties
  Accessible surface: 628.747  Positive charged surface: 322.48  Negative charged surface: 301.134  Volume: 335.5
  Hydrophobic surface: 316.099  Hydrophilic surface: 312.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs01777578
IBS-ZINC01825234