MMsINC Database Search


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

MMsINC code: MMs03033498

Type: Neutral
Formula: C₁₇H₁₄BrN₃O

SMILES:

Brc1c2nc(ccc2cnc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H14BrN3O/c1-11(12-5-3-2-4-6-12)20-17(22)15-8-7-13-9-19-10-14(18)16(13)21-15/h2-11H,1H3,(H,20,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2006 kcal/mol

Physical Properties
Molecular Weight: 356.223 g/mol	logS: -4.19983	SlogP: 3.9788	Reactive groups: 0

Topological Properties
Globularity: 0.0547681	Sterimol/B1: 2.23697	Sterimol/B2: 2.68094	Sterimol/B3: 4.81636
Sterimol/B4: 7.24118	Sterimol/L: 15.2753

Surface and Volume Properties
Accessible surface: 552.049	Positive charged surface: 297.221	Negative charged surface: 249.149	Volume: 300.5
Hydrophobic surface: 461.916	Hydrophilic surface: 90.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.