MMsINC Database Search


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

MMsINC code: MMs02146305

Type: Neutral
Formula: C₁₅H₁₃BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)NC1Cc2c(C1)cccc2

InChI:

InChI=1/C15H13BrN2O/c16-13-5-12(8-17-9-13)15(19)18-14-6-10-3-1-2-4-11(10)7-14/h1-5,8-9,14H,6-7H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3908 kcal/mol

Physical Properties
Molecular Weight: 317.186 g/mol	logS: -3.3765	SlogP: 2.74124	Reactive groups: 0

Topological Properties
Globularity: 0.0461546	Sterimol/B1: 2.99394	Sterimol/B2: 3.17934	Sterimol/B3: 3.21631
Sterimol/B4: 4.30857	Sterimol/L: 16.9698

Surface and Volume Properties
Accessible surface: 512.142	Positive charged surface: 270.267	Negative charged surface: 241.875	Volume: 265.25
Hydrophobic surface: 460.247	Hydrophilic surface: 51.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.