MMsINC Database Search


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

MMsINC code: MMs00589391

Type: Neutral
Formula: C₁₄H₁₃BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C14H13BrN2O/c1-2-10-5-3-4-6-13(10)17-14(18)11-7-12(15)9-16-8-11/h3-9H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1625 kcal/mol

Physical Properties
Molecular Weight: 305.175 g/mol	logS: -3.86281	SlogP: 3.65877	Reactive groups: 0

Topological Properties
Globularity: 0.0344382	Sterimol/B1: 2.20542	Sterimol/B2: 2.51864	Sterimol/B3: 3.44927
Sterimol/B4: 7.45092	Sterimol/L: 14.8534

Surface and Volume Properties
Accessible surface: 481.665	Positive charged surface: 249.748	Negative charged surface: 231.917	Volume: 256.125
Hydrophobic surface: 416.459	Hydrophilic surface: 65.206

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.