MMsINC Database Search


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

MMsINC code: MMs02630628

Type: Neutral
Formula: C₁₇H₁₂BrNO₂

SMILES:

Brc1cc(ccc1)C=1OC(=O)/C(/N=1)=C/c1cc(ccc1)C

InChI:

InChI=1/C17H12BrNO2/c1-11-4-2-5-12(8-11)9-15-17(20)21-16(19-15)13-6-3-7-14(18)10-13/h2-10H,1H3/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6874 kcal/mol

Physical Properties
Molecular Weight: 342.192 g/mol	logS: -6.62132	SlogP: 4.10202	Reactive groups: 0

Topological Properties
Globularity: 0.00375387	Sterimol/B1: 2.37723	Sterimol/B2: 2.53002	Sterimol/B3: 5.51079
Sterimol/B4: 6.46802	Sterimol/L: 15.7802

Surface and Volume Properties
Accessible surface: 540.69	Positive charged surface: 234.705	Negative charged surface: 305.985	Volume: 284.375
Hydrophobic surface: 461.963	Hydrophilic surface: 78.727

Pharmacophoric Properties
Hydrogen bond donors: 0	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.