MMsINC Database Search


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

MMsINC code: MMs01483963

Type: Neutral
Formula: C₁₄H₁₆BrN₃O₄

SMILES:

Brc1cc(cnc1)C(OCC(=O)NC(=O)NC1CCCC1)=O

InChI:

InChI=1/C14H16BrN3O4/c15-10-5-9(6-16-7-10)13(20)22-8-12(19)18-14(21)17-11-3-1-2-4-11/h5-7,11H,1-4,8H2,(H2,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3827 kcal/mol

Physical Properties
Molecular Weight: 370.203 g/mol	logS: -2.95588	SlogP: 1.7693	Reactive groups: 0

Topological Properties
Globularity: 0.0237268	Sterimol/B1: 3.03108	Sterimol/B2: 3.24479	Sterimol/B3: 3.74451
Sterimol/B4: 4.58052	Sterimol/L: 20.2946

Surface and Volume Properties
Accessible surface: 587.478	Positive charged surface: 359.926	Negative charged surface: 227.552	Volume: 297.375
Hydrophobic surface: 438.527	Hydrophilic surface: 148.951

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

Ions/Tautomers related molecules: no related molecules available.