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MMsINC code: MMs02420691

Type: Neutral
Formula: C₁₀H₁₂BrN₅O₄

SMILES:

Brc1nc2-c(n1)n(cnc2N)C1OC(CO)C(O)C1O

InChI:

InChI=1/C10H12BrN5O4/c11-10-14-4-7(12)13-2-16(8(4)15-10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1,12H2/t3-,5+,6+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.758 kcal/mol

Physical Properties
Molecular Weight: 346.141 g/mol	logS: -2.65481	SlogP: -1.1704	Reactive groups: 0

Topological Properties
Globularity: 0.0727595	Sterimol/B1: 2.96648	Sterimol/B2: 3.16421	Sterimol/B3: 3.84442
Sterimol/B4: 7.11555	Sterimol/L: 12.4389

Surface and Volume Properties
Accessible surface: 490.571	Positive charged surface: 280.781	Negative charged surface: 209.79	Volume: 249.875
Hydrophobic surface: 238.712	Hydrophilic surface: 251.859

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

MMs02420692
NCID-ZINC04964031