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MMsINC code: MMs02548428

Type: Neutral
Formula: C₁₀H₁₂BrN₅O₅

SMILES:

BrC1=NC2C(=NC(=NC2=O)N)N1C1OC(CO)C(O)C1O

InChI:

InChI=1/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2-5,8,17-19H,1H2,(H2,12,15,20)/t2-,3+,4-,5-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.58 kcal/mol

Physical Properties
Molecular Weight: 362.14 g/mol	logS: -2.06233	SlogP: -2.8861	Reactive groups: 0

Topological Properties
Globularity: 0.155059	Sterimol/B1: 3.19829	Sterimol/B2: 4.34454	Sterimol/B3: 4.4981
Sterimol/B4: 4.92542	Sterimol/L: 13.3717

Surface and Volume Properties
Accessible surface: 499.388	Positive charged surface: 288.713	Negative charged surface: 210.676	Volume: 256
Hydrophobic surface: 167.588	Hydrophilic surface: 331.8

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs02548429
OAKWOOD-ZINC04241808