MMsINC Database Search


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MMsINC code: MMs02681395

Type: Ionized
Formula: C₁₂H₁₀BrN₂O₄-

SMILES:

Brc1cc2c(NC(=O)N(CCCC(=O)[O-])C2=O)cc1

InChI:

InChI=1/C12H11BrN2O4/c13-7-3-4-9-8(6-7)11(18)15(12(19)14-9)5-1-2-10(16)17/h3-4,6H,1-2,5H2,(H,14,19)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.729612 kcal/mol

Physical Properties
Molecular Weight: 326.126 g/mol	logS: -3.26228	SlogP: 0.9669	Reactive groups: 0

Topological Properties
Globularity: 0.0616529	Sterimol/B1: 3.59012	Sterimol/B2: 3.63766	Sterimol/B3: 4.34947
Sterimol/B4: 4.88192	Sterimol/L: 15.5685

Surface and Volume Properties
Accessible surface: 484.274	Positive charged surface: 216.178	Negative charged surface: 268.096	Volume: 245.625
Hydrophobic surface: 289.968	Hydrophilic surface: 194.306

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:

MMs02681394
PUBCHEM-ZINC00424181