MMsINC Database Search


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

MMsINC code: MMs03335563

Type: Ionized
Formula: C₁₈H₁₂BrN₂O₄-

SMILES:

Brc1ccc(cc1)CN1C(=O)/C(/NC1=O)=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H13BrN2O4/c19-14-7-3-12(4-8-14)10-21-16(22)15(20-18(21)25)9-11-1-5-13(6-2-11)17(23)24/h1-9H,10H2,(H,20,25)(H,23,24)/p-1/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0382 kcal/mol

Physical Properties
Molecular Weight: 400.208 g/mol	logS: -5.4619	SlogP: 2.1719	Reactive groups: 0

Topological Properties
Globularity: 0.0808184	Sterimol/B1: 3.30756	Sterimol/B2: 4.50495	Sterimol/B3: 4.55844
Sterimol/B4: 5.21439	Sterimol/L: 18.2311

Surface and Volume Properties
Accessible surface: 598.772	Positive charged surface: 259.17	Negative charged surface: 339.602	Volume: 323.5
Hydrophobic surface: 408.774	Hydrophilic surface: 189.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03335562
PUBCHEM-ZINC05649501