MMsINC Database Search


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

MMsINC code: MMs02702566

Type: Neutral
Formula: C₁₄H₁₁BrN₂O₃

SMILES:

Brc1ccc(nc1)NC(=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C14H11BrN2O3/c15-10-2-4-13(16-8-10)17-14(18)9-1-3-11-12(7-9)20-6-5-19-11/h1-4,7-8H,5-6H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2303 kcal/mol

Physical Properties
Molecular Weight: 335.157 g/mol	logS: -3.74798	SlogP: 2.8676	Reactive groups: 0

Topological Properties
Globularity: 0.00855251	Sterimol/B1: 2.86052	Sterimol/B2: 2.90573	Sterimol/B3: 2.94686
Sterimol/B4: 5.43563	Sterimol/L: 17.7127

Surface and Volume Properties
Accessible surface: 503.43	Positive charged surface: 283.702	Negative charged surface: 219.729	Volume: 262.5
Hydrophobic surface: 431.676	Hydrophilic surface: 71.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.