MMsINC Database Search


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MMsINC code: MMs00096916

Type: Ionized
Formula: C₁₀H₁₀BrN₂O₃-

SMILES:

Brc1ccc(nc1)NC(=O)CCCC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8117 kcal/mol

Physical Properties
Molecular Weight: 286.105 g/mol	logS: -1.95238	SlogP: 0.7028	Reactive groups: 0

Topological Properties
Globularity: 0.0131029	Sterimol/B1: 2.36808	Sterimol/B2: 2.3747	Sterimol/B3: 2.83901
Sterimol/B4: 4.84376	Sterimol/L: 17.0935

Surface and Volume Properties
Accessible surface: 463.973	Positive charged surface: 228.618	Negative charged surface: 235.356	Volume: 220.375
Hydrophobic surface: 300.839	Hydrophilic surface: 163.134

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:

MMs00096915
ASINEX-ZINC00239834