MMsINC Database Search


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

MMsINC code: MMs01288709

Type: Tautomer
Formula: C₁₆H₁₁BrN₂O₃

SMILES:

Brc1ccc(NC(=O)C(=O)c2c3c([nH]c2O)cccc3)cc1

InChI:

InChI=1/C16H11BrN2O3/c17-9-5-7-10(8-6-9)18-16(22)14(20)13-11-3-1-2-4-12(11)19-15(13)21/h1-8,19,21H,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5817 kcal/mol

Physical Properties
Molecular Weight: 359.179 g/mol	logS: -5.01582	SlogP: 3.4574	Reactive groups: 0

Topological Properties
Globularity: 0.0684457	Sterimol/B1: 2.43303	Sterimol/B2: 3.0688	Sterimol/B3: 4.44612
Sterimol/B4: 7.26473	Sterimol/L: 16.4158

Surface and Volume Properties
Accessible surface: 546.518	Positive charged surface: 238.291	Negative charged surface: 304.734	Volume: 285.25
Hydrophobic surface: 403.951	Hydrophilic surface: 142.567

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs01288708
ENAMINE-ZINC02962488