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MMsINC code: MMs03294239

Type: Ionized
Formula: C₁₄H₉BrNO₃-

SMILES:

Brc1cc(\C=N\c2ccccc2C(=O)[O-])c(O)cc1

InChI:

InChI=1/C14H10BrNO3/c15-10-5-6-13(17)9(7-10)8-16-12-4-2-1-3-11(12)14(18)19/h1-8,17H,(H,18,19)/p-1/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3503 kcal/mol

Physical Properties
Molecular Weight: 319.134 g/mol	logS: -4.26791	SlogP: 2.2688	Reactive groups: 0

Topological Properties
Globularity: 0.0436537	Sterimol/B1: 2.94537	Sterimol/B2: 3.14579	Sterimol/B3: 4.18749
Sterimol/B4: 5.24098	Sterimol/L: 14.4809

Surface and Volume Properties
Accessible surface: 478.917	Positive charged surface: 196.591	Negative charged surface: 282.326	Volume: 250.375
Hydrophobic surface: 383.591	Hydrophilic surface: 95.326

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

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Parent related molecule:

MMs03294238
PUBCHEM-ZINC05514822