MMsINC Database Search


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

MMsINC code: MMs00590984

Type: Neutral
Formula: C₁₅H₁₂BrN₃

SMILES:

Brc1cc2c(ncnc2Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C15H12BrN3/c1-10-2-5-12(6-3-10)19-15-13-8-11(16)4-7-14(13)17-9-18-15/h2-9H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.156 kcal/mol

Physical Properties
Molecular Weight: 314.186 g/mol	logS: -5.63031	SlogP: 4.44432	Reactive groups: 0

Topological Properties
Globularity: 0.0199392	Sterimol/B1: 2.66997	Sterimol/B2: 2.69757	Sterimol/B3: 4.72764
Sterimol/B4: 5.50343	Sterimol/L: 15.1323

Surface and Volume Properties
Accessible surface: 501.726	Positive charged surface: 252.251	Negative charged surface: 244.608	Volume: 263.75
Hydrophobic surface: 429.149	Hydrophilic surface: 72.577

Pharmacophoric Properties
Hydrogen bond donors: 1	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.