MMsINC Database Search


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MMsINC code: MMs00061451

Type: Ionized
Formula: C₁₆H₉BrNO₂-

SMILES:

Brc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H10BrNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1083 kcal/mol

Physical Properties
Molecular Weight: 327.157 g/mol	logS: -5.68884	SlogP: 3.0278	Reactive groups: 0

Topological Properties
Globularity: 0.0197575	Sterimol/B1: 2.52462	Sterimol/B2: 3.03227	Sterimol/B3: 3.61058
Sterimol/B4: 6.38979	Sterimol/L: 15.7593

Surface and Volume Properties
Accessible surface: 505.416	Positive charged surface: 187.788	Negative charged surface: 307.103	Volume: 263.25
Hydrophobic surface: 404.242	Hydrophilic surface: 101.174

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00061450
ASINEX-ZINC00035846