MMsINC Database Search


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

MMsINC code: MMs00197833

Type: Neutral
Formula: C₁₄H₁₁Br₂NO

SMILES:

Brc1cc(NC(=O)Cc2ccc(Br)cc2)ccc1

InChI:

InChI=1/C14H11Br2NO/c15-11-6-4-10(5-7-11)8-14(18)17-13-3-1-2-12(16)9-13/h1-7,9H,8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7354 kcal/mol

Physical Properties
Molecular Weight: 369.056 g/mol	logS: -5.59712	SlogP: 4.39277	Reactive groups: 0

Topological Properties
Globularity: 0.0769206	Sterimol/B1: 2.56458	Sterimol/B2: 3.63366	Sterimol/B3: 3.68008
Sterimol/B4: 5.60593	Sterimol/L: 16.8621

Surface and Volume Properties
Accessible surface: 529.112	Positive charged surface: 209.947	Negative charged surface: 319.164	Volume: 272.375
Hydrophobic surface: 492.445	Hydrophilic surface: 36.667

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