MMsINC Database Search


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MMsINC code: MMs02819168

Type: Neutral
Formula: C₁₁H₉BrCl₂N₄

SMILES:

BrCc1nc(nc(N)c1-c1cc(Cl)c(Cl)cc1)N

InChI:

InChI=1/C11H9BrCl2N4/c12-4-8-9(10(15)18-11(16)17-8)5-1-2-6(13)7(14)3-5/h1-3H,4H2,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9957 kcal/mol

Physical Properties
Molecular Weight: 348.031 g/mol	logS: -5.75747	SlogP: 3.7761	Reactive groups: 1

Topological Properties
Globularity: 0.109546	Sterimol/B1: 2.20743	Sterimol/B2: 3.60262	Sterimol/B3: 4.95395
Sterimol/B4: 6.46528	Sterimol/L: 14.0463

Surface and Volume Properties
Accessible surface: 474.058	Positive charged surface: 215.052	Negative charged surface: 258.164	Volume: 251.25
Hydrophobic surface: 227.866	Hydrophilic surface: 246.192

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.