MMsINC Database Search


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

MMsINC code: MMs02751839

Type: Neutral
Formula: C₁₈H₁₆BrN₃O₂

SMILES:

Brc1cc2c([nH]cc2\C=N\NC(=O)COc2ccccc2C)cc1

InChI:

InChI=1/C18H16BrN3O2/c1-12-4-2-3-5-17(12)24-11-18(23)22-21-10-13-9-20-16-7-6-14(19)8-15(13)16/h2-10,20H,11H2,1H3,(H,22,23)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1166 kcal/mol

Physical Properties
Molecular Weight: 386.249 g/mol	logS: -5.15573	SlogP: 3.76792	Reactive groups: 0

Topological Properties
Globularity: 0.00330908	Sterimol/B1: 2.38377	Sterimol/B2: 2.5129	Sterimol/B3: 3.76349
Sterimol/B4: 7.23943	Sterimol/L: 18.8042

Surface and Volume Properties
Accessible surface: 624.566	Positive charged surface: 318.617	Negative charged surface: 300.344	Volume: 328.75
Hydrophobic surface: 494.67	Hydrophilic surface: 129.896

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.