MMsINC Database Search


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MMsINC code: MMs02582702

Type: Ionized
Formula: C₁₄H₉Br₂N₂O₃-

SMILES:

Brc1cc(Br)cc(\C=N\Nc2ccc(cc2)C(=O)[O-])c1O

InChI:

InChI=1/C14H10Br2N2O3/c15-10-5-9(13(19)12(16)6-10)7-17-18-11-3-1-8(2-4-11)14(20)21/h1-7,18-19H,(H,20,21)/p-1/b17-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0195 kcal/mol

Physical Properties
Molecular Weight: 413.045 g/mol	logS: -5.05559	SlogP: 2.7267	Reactive groups: 0

Topological Properties
Globularity: 2.33217e-06	Sterimol/B1: 2.17345	Sterimol/B2: 2.18183	Sterimol/B3: 3.06428
Sterimol/B4: 6.68272	Sterimol/L: 17.7765

Surface and Volume Properties
Accessible surface: 548.971	Positive charged surface: 184.873	Negative charged surface: 364.097	Volume: 290.625
Hydrophobic surface: 405.082	Hydrophilic surface: 143.889

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02582701
OTAVA-ZINC04135983