MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01919296

Type: Tautomer
Formula: C₁₆H₁₉BrN₂O₄

SMILES:

Brc1ccc(cc1)C\1N(CCO)C(=O)C(=O)/C/1=C(\NCCO)/C

InChI:

InChI=1/C16H19BrN2O4/c1-10(18-6-8-20)13-14(11-2-4-12(17)5-3-11)19(7-9-21)16(23)15(13)22/h2-5,14,18,20-21H,6-9H2,1H3/b13-10+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0484 kcal/mol

Physical Properties
Molecular Weight: 383.242 g/mol	logS: -2.94578	SlogP: 0.8452	Reactive groups: 1

Topological Properties
Globularity: 0.230632	Sterimol/B1: 2.37431	Sterimol/B2: 3.12541	Sterimol/B3: 4.9826
Sterimol/B4: 10.1811	Sterimol/L: 13.0549

Surface and Volume Properties
Accessible surface: 556.864	Positive charged surface: 331.34	Negative charged surface: 225.524	Volume: 316.5
Hydrophobic surface: 404.817	Hydrophilic surface: 152.047

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01919295
IBS-ZINC05053498