MMsINC Database Search


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

MMsINC code: MMs00591011

Type: Neutral
Formula: C₁₄H₁₁BrN₂O₃

SMILES:

Brc1cc(C(OC)=O)c(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C14H11BrN2O3/c1-20-14(19)11-7-10(15)4-5-12(11)17-13(18)9-3-2-6-16-8-9/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1284 kcal/mol

Physical Properties
Molecular Weight: 335.157 g/mol	logS: -3.56885	SlogP: 2.883	Reactive groups: 0

Topological Properties
Globularity: 0.0312269	Sterimol/B1: 2.00328	Sterimol/B2: 2.39251	Sterimol/B3: 3.08686
Sterimol/B4: 8.99078	Sterimol/L: 14.8814

Surface and Volume Properties
Accessible surface: 513.32	Positive charged surface: 297.129	Negative charged surface: 216.191	Volume: 266.875
Hydrophobic surface: 438.058	Hydrophilic surface: 75.262

Pharmacophoric Properties
Hydrogen bond donors: 1	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.