MMsINC Database Search


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

MMsINC code: MMs00535266

Type: Neutral
Formula: C₁₇H₁₃BrClN₃O₂

SMILES:

Brc1cc2c([nH]cc2\C=N\NC(=O)COc2cc(Cl)ccc2)cc1

InChI:

InChI=1/C17H13BrClN3O2/c18-12-4-5-16-15(6-12)11(8-20-16)9-21-22-17(23)10-24-14-3-1-2-13(19)7-14/h1-9,20H,10H2,(H,22,23)/b21-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.613 kcal/mol

Physical Properties
Molecular Weight: 406.667 g/mol	logS: -5.72955	SlogP: 4.1129	Reactive groups: 0

Topological Properties
Globularity: 0.00176438	Sterimol/B1: 2.37197	Sterimol/B2: 2.37813	Sterimol/B3: 4.77051
Sterimol/B4: 6.30001	Sterimol/L: 18.8794

Surface and Volume Properties
Accessible surface: 631.073	Positive charged surface: 273.876	Negative charged surface: 351.358	Volume: 328
Hydrophobic surface: 493.866	Hydrophilic surface: 137.207

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules: no related molecules available.