MMsINC Database Search


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

MMsINC code: MMs00729807

Type: Neutral
Formula: C₂₀H₁₃BrN₄O

SMILES:

Brc1cc2c(nc(cc2C(=O)Nc2ncccc2)-c2cccnc2)cc1

InChI:

InChI=1/C20H13BrN4O/c21-14-6-7-17-15(10-14)16(20(26)25-19-5-1-2-9-23-19)11-18(24-17)13-4-3-8-22-12-13/h1-12H,(H,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.953 kcal/mol

Physical Properties
Molecular Weight: 405.255 g/mol	logS: -5.22396	SlogP: 4.7066	Reactive groups: 0

Topological Properties
Globularity: 0.000541016	Sterimol/B1: 2.1927	Sterimol/B2: 2.20799	Sterimol/B3: 3.74491
Sterimol/B4: 10.4143	Sterimol/L: 16.517

Surface and Volume Properties
Accessible surface: 601.785	Positive charged surface: 320.343	Negative charged surface: 271.877	Volume: 336.875
Hydrophobic surface: 523.626	Hydrophilic surface: 78.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.