MMsINC Database Search


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

MMsINC code: MMs00307111

Type: Neutral
Formula: C₁₉H₁₂BrClN₄

SMILES:

Brc1cc2c(N=C(NN=C2c2cccnc2)c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C19H12BrClN4/c20-14-5-8-17-16(10-14)18(13-2-1-9-22-11-13)24-25-19(23-17)12-3-6-15(21)7-4-12/h1-11H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.803 kcal/mol

Physical Properties
Molecular Weight: 411.69 g/mol	logS: -6.44452	SlogP: 4.9314	Reactive groups: 0

Topological Properties
Globularity: 0.0823977	Sterimol/B1: 2.21387	Sterimol/B2: 3.59502	Sterimol/B3: 4.91206
Sterimol/B4: 7.86559	Sterimol/L: 16.1013

Surface and Volume Properties
Accessible surface: 606.744	Positive charged surface: 283.171	Negative charged surface: 323.573	Volume: 334.25
Hydrophobic surface: 543.598	Hydrophilic surface: 63.146

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.