MMsINC Database Search


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

MMsINC code: MMs03003233

Type: Neutral
Formula: C₁₂H₉BrN₂O

SMILES:

Brc1cc(\C=N\c2cccnc2)c(O)cc1

InChI:

InChI=1/C12H9BrN2O/c13-10-3-4-12(16)9(6-10)7-15-11-2-1-5-14-8-11/h1-8,16H/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4581 kcal/mol

Physical Properties
Molecular Weight: 277.121 g/mol	logS: -2.77992	SlogP: 3.3003	Reactive groups: 0

Topological Properties
Globularity: 0.0247585	Sterimol/B1: 2.42846	Sterimol/B2: 3.16589	Sterimol/B3: 3.28444
Sterimol/B4: 5.14131	Sterimol/L: 14.5419

Surface and Volume Properties
Accessible surface: 452.55	Positive charged surface: 242.794	Negative charged surface: 209.756	Volume: 223.625
Hydrophobic surface: 386.674	Hydrophilic surface: 65.876

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.