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MMsINC code: MMs01291194

Type: Ionized
Formula: C₁₇H₁₂N₃O₄-

SMILES:

O(CC(=O)[O-])c1ccccc1\C=N\N=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C17H13N3O4/c21-15(22)10-24-14-8-4-1-5-11(14)9-18-20-16-12-6-2-3-7-13(12)19-17(16)23/h1-9H,10H2,(H,21,22)(H,19,20,23)/p-1/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0123 kcal/mol

Physical Properties
Molecular Weight: 322.3 g/mol	logS: -4.4493	SlogP: 0.5906	Reactive groups: 0

Topological Properties
Globularity: 0.0274892	Sterimol/B1: 2.24275	Sterimol/B2: 2.51601	Sterimol/B3: 4.19371
Sterimol/B4: 8.40767	Sterimol/L: 15.0825

Surface and Volume Properties
Accessible surface: 570.1	Positive charged surface: 299.227	Negative charged surface: 270.873	Volume: 290
Hydrophobic surface: 344.657	Hydrophilic surface: 225.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01291193
ENAMINE-ZINC03141033