MMsINC Database Search


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

MMsINC code: MMs00600695

Type: Neutral
Formula: C₁₄H₁₂BrNO

SMILES:

Brc1ccc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C14H12BrNO/c15-12-6-8-13(9-7-12)16-14(17)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4931 kcal/mol

Physical Properties
Molecular Weight: 290.16 g/mol	logS: -4.50673	SlogP: 3.63027	Reactive groups: 0

Topological Properties
Globularity: 0.0836121	Sterimol/B1: 3.29977	Sterimol/B2: 3.42442	Sterimol/B3: 4.13964
Sterimol/B4: 4.7111	Sterimol/L: 15.4344

Surface and Volume Properties
Accessible surface: 489.321	Positive charged surface: 232.492	Negative charged surface: 256.829	Volume: 246
Hydrophobic surface: 450.945	Hydrophilic surface: 38.376

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.