MMsINC Database Search


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MMsINC code: MMs00872668

Type: Ionized
Formula: C₁₀H₁₀BrN₂O₃-

SMILES:

Brc1cc(cnc1)C(=O)NCCCC(=O)[O-]

InChI:

InChI=1/C10H11BrN2O3/c11-8-4-7(5-12-6-8)10(16)13-3-1-2-9(14)15/h4-6H,1-3H2,(H,13,16)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9642 kcal/mol

Physical Properties
Molecular Weight: 286.105 g/mol	logS: -1.70324	SlogP: 0.104	Reactive groups: 0

Topological Properties
Globularity: 0.0483737	Sterimol/B1: 2.56688	Sterimol/B2: 2.81296	Sterimol/B3: 3.6542
Sterimol/B4: 4.60961	Sterimol/L: 16.0335

Surface and Volume Properties
Accessible surface: 460.474	Positive charged surface: 234.228	Negative charged surface: 226.247	Volume: 219.5
Hydrophobic surface: 296.028	Hydrophilic surface: 164.446

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:

MMs00872667
CHEMDIV-ZINC02266507