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MMsINC code: MMs03313296

Type: Neutral
Formula: C₁₀H₁₂BrN₅O₃

SMILES:

Brc1nc(N)c2n(cnc2n1)C1OC(CO)C(O)C1

InChI:

InChI=1/C10H12BrN5O3/c11-10-14-8(12)7-9(15-10)13-3-16(7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6912 kcal/mol

Physical Properties
Molecular Weight: 330.142 g/mol	logS: -3.05912	SlogP: -0.0928	Reactive groups: 1

Topological Properties
Globularity: 0.0985093	Sterimol/B1: 2.27816	Sterimol/B2: 3.15029	Sterimol/B3: 3.51202
Sterimol/B4: 5.85886	Sterimol/L: 15.1856

Surface and Volume Properties
Accessible surface: 479.429	Positive charged surface: 278.035	Negative charged surface: 201.394	Volume: 243.5
Hydrophobic surface: 249.069	Hydrophilic surface: 230.36

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.