MMsINC Database Search


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

MMsINC code: MMs03245257

Type: Ionized
Formula: C₁₅H₁₁BrN₃O₄-

SMILES:

Brc1cc(\C=N\NC(=O)c2cccnc2)c(OCC(=O)[O-])cc1

InChI:

InChI=1/C15H12BrN3O4/c16-12-3-4-13(23-9-14(20)21)11(6-12)8-18-19-15(22)10-2-1-5-17-7-10/h1-8H,9H2,(H,19,22)(H,20,21)/p-1/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7104 kcal/mol

Physical Properties
Molecular Weight: 377.174 g/mol	logS: -3.67707	SlogP: 0.7367	Reactive groups: 0

Topological Properties
Globularity: 0.0171673	Sterimol/B1: 2.1778	Sterimol/B2: 3.41139	Sterimol/B3: 6.2702
Sterimol/B4: 6.72011	Sterimol/L: 15.9232

Surface and Volume Properties
Accessible surface: 576.421	Positive charged surface: 278.864	Negative charged surface: 297.557	Volume: 297.25
Hydrophobic surface: 389.356	Hydrophilic surface: 187.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs03245256
PUBCHEM-ZINC05344509