MMsINC Database Search


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

MMsINC code: MMs02195775

Type: Neutral
Formula: C₁₂H₈Br₂N₂O

SMILES:

Brc1cc(Br)cc(\C=N/c2cccnc2)c1O

InChI:

InChI=1/C12H8Br2N2O/c13-9-4-8(12(17)11(14)5-9)6-16-10-2-1-3-15-7-10/h1-7,17H/b16-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.342 kcal/mol

Physical Properties
Molecular Weight: 356.017 g/mol	logS: -3.87031	SlogP: 4.0628	Reactive groups: 0

Topological Properties
Globularity: 0.131595	Sterimol/B1: 3.18361	Sterimol/B2: 3.79653	Sterimol/B3: 4.53822
Sterimol/B4: 5.11694	Sterimol/L: 12.5712

Surface and Volume Properties
Accessible surface: 450.954	Positive charged surface: 199.386	Negative charged surface: 251.568	Volume: 247
Hydrophobic surface: 366.544	Hydrophilic surface: 84.41

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.