MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02238951

Type: Ionized
Formula: C₂₀H₁₄N₃O₄-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])c1ccccc1NC(=O)c1cccnc1

InChI:

InChI=1/C20H15N3O4/c24-18(13-6-5-11-21-12-13)22-16-9-3-1-7-14(16)19(25)23-17-10-4-2-8-15(17)20(26)27/h1-12H,(H,22,24)(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2246 kcal/mol

Physical Properties
Molecular Weight: 360.349 g/mol	logS: -4.29657	SlogP: 1.9497	Reactive groups: 0

Topological Properties
Globularity: 0.0584766	Sterimol/B1: 2.64097	Sterimol/B2: 2.85414	Sterimol/B3: 4.08643
Sterimol/B4: 9.82661	Sterimol/L: 15.0526

Surface and Volume Properties
Accessible surface: 599.577	Positive charged surface: 328.721	Negative charged surface: 270.855	Volume: 327.875
Hydrophobic surface: 455.233	Hydrophilic surface: 144.344

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02238950
NCID-ZINC01581699