MMsINC Database Search


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

MMsINC code: MMs00454677

Type: Neutral
Formula: C₁₅H₁₀BrNO₂

SMILES:

BrC=1C(Oc2c(cccc2)C=1Nc1ccccc1)=O

InChI:

InChI=1/C15H10BrNO2/c16-13-14(17-10-6-2-1-3-7-10)11-8-4-5-9-12(11)19-15(13)18/h1-9,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1944 kcal/mol

Physical Properties
Molecular Weight: 316.154 g/mol	logS: -5.58643	SlogP: 3.8901	Reactive groups: 0

Topological Properties
Globularity: 0.143343	Sterimol/B1: 3.01129	Sterimol/B2: 3.83654	Sterimol/B3: 4.21868
Sterimol/B4: 7.14424	Sterimol/L: 12.2923

Surface and Volume Properties
Accessible surface: 471.193	Positive charged surface: 212.122	Negative charged surface: 259.071	Volume: 253.125
Hydrophobic surface: 400.098	Hydrophilic surface: 71.095

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.