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MMsINC code: MMs00553651

Type: Neutral
Formula: C₉H₁₂BrN₃O₅

SMILES:

BrC1=CN(C2OC(CO)C(O)C2O)C(=O)N=C1N

InChI:

InChI=1/C9H12BrN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5+,6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3011 kcal/mol

Physical Properties
Molecular Weight: 322.115 g/mol	logS: -1.23149	SlogP: -1.4366	Reactive groups: 0

Topological Properties
Globularity: 0.076613	Sterimol/B1: 3.09107	Sterimol/B2: 3.75329	Sterimol/B3: 4.17505
Sterimol/B4: 5.83176	Sterimol/L: 12.748

Surface and Volume Properties
Accessible surface: 454.09	Positive charged surface: 260.289	Negative charged surface: 193.801	Volume: 230.25
Hydrophobic surface: 202.537	Hydrophilic surface: 251.553

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.