MMsINC Database Search


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MMsINC code: MMs02819943

Type: Neutral
Formula: C₁₁H₁₀BrClN₄

SMILES:

BrCc1nc(nc(N)c1-c1cc(Cl)ccc1)N

InChI:

InChI=1/C11H10BrClN4/c12-5-8-9(10(14)17-11(15)16-8)6-2-1-3-7(13)4-6/h1-4H,5H2,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4611 kcal/mol

Physical Properties
Molecular Weight: 313.586 g/mol	logS: -5.02318	SlogP: 3.1227	Reactive groups: 1

Topological Properties
Globularity: 0.113424	Sterimol/B1: 2.19789	Sterimol/B2: 3.58724	Sterimol/B3: 4.96736
Sterimol/B4: 6.47928	Sterimol/L: 12.8302

Surface and Volume Properties
Accessible surface: 455.286	Positive charged surface: 229.198	Negative charged surface: 225.524	Volume: 235.875
Hydrophobic surface: 210.549	Hydrophilic surface: 244.737

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.