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IBS-ZINC01825234

 MMsINC code: MMs01777578
Type: Ionized
Formula: C19H13N3O7-2
SMILES:   O=C(NCCc1c2cc([N+](=O)[O-])ccc2[nH]c1C(=O)[O-])c1ccccc1C(=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)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.327 g/mol  logS: -5.05313  SlogP: -0.22443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217314  Sterimol/B1: 2.68484  Sterimol/B2: 3.93867  Sterimol/B3: 4.90651
  Sterimol/B4: 7.23761  Sterimol/L: 17.3833 
 
 Surface and Volume Properties
  Accessible surface: 627.621  Positive charged surface: 260.899  Negative charged surface: 361.034  Volume: 331.25
  Hydrophobic surface: 323.33  Hydrophilic surface: 304.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs01777577
IBS-ZINC01825234