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MMsINC code: MMs00005211

Type: Neutral
Formula: C₁₀H₁₂BrN₅O₄

SMILES:

Brc1nc2c(ncnc2N)n1C1OC(CO)C(O)C1O

InChI:

InChI=1/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5007 kcal/mol

Physical Properties
Molecular Weight: 346.141 g/mol	logS: -2.65481	SlogP: -1.122	Reactive groups: 0

Topological Properties
Globularity: 0.0846546	Sterimol/B1: 2.13066	Sterimol/B2: 2.39706	Sterimol/B3: 4.41138
Sterimol/B4: 6.36653	Sterimol/L: 13.723

Surface and Volume Properties
Accessible surface: 481.318	Positive charged surface: 317.488	Negative charged surface: 163.83	Volume: 249.25
Hydrophobic surface: 174.535	Hydrophilic surface: 306.783

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs00005212
ACROSORGANICS-ZINC00155675