MMsINC Database Search


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

MMsINC code: MMs02331177

Type: Neutral
Formula: C₁₇H₁₂BrNO₂

SMILES:

Brc1ccccc1-c1nc2c(cccc2)c(C(O)=O)c1C

InChI:

InChI=1/C17H12BrNO2/c1-10-15(17(20)21)12-7-3-5-9-14(12)19-16(10)11-6-2-4-8-13(11)18/h2-9H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6944 kcal/mol

Physical Properties
Molecular Weight: 342.192 g/mol	logS: -5.58886	SlogP: 4.67092	Reactive groups: 0

Topological Properties
Globularity: 0.0652637	Sterimol/B1: 3.19458	Sterimol/B2: 3.51031	Sterimol/B3: 3.71929
Sterimol/B4: 7.10579	Sterimol/L: 14.2038

Surface and Volume Properties
Accessible surface: 502.391	Positive charged surface: 223.671	Negative charged surface: 271.839	Volume: 279.75
Hydrophobic surface: 408.311	Hydrophilic surface: 94.08

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02331178
NCID-ZINC01701666