MMsINC Database Search


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MMsINC code: MMs00517760

Type: Ionized
Formula: C₁₄H₈BrN₂O₅-

SMILES:

Brc1ccc(cc1[N+](=O)[O-])\C=N\c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C14H9BrN2O5/c15-11-3-1-8(5-12(11)17(21)22)7-16-9-2-4-13(18)10(6-9)14(19)20/h1-7,18H,(H,19,20)/p-1/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8431 kcal/mol

Physical Properties
Molecular Weight: 364.131 g/mol	logS: -5.05814	SlogP: 2.177	Reactive groups: 0

Topological Properties
Globularity: 0.0532186	Sterimol/B1: 2.59972	Sterimol/B2: 2.72847	Sterimol/B3: 4.67309
Sterimol/B4: 5.79463	Sterimol/L: 16.2933

Surface and Volume Properties
Accessible surface: 533.307	Positive charged surface: 188.713	Negative charged surface: 344.594	Volume: 271.25
Hydrophobic surface: 323.937	Hydrophilic surface: 209.37

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:

MMs00517759
CHEMBLOCK-ZINC01233802