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MMsINC code: MMs02503059

Type: Neutral
Formula: C₁₀H₁₄BrN₅O₅

SMILES:

BrC1(C)C(N=[N+]=[N-])N(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C10H14BrN5O5/c1-10(11)7(14-15-12)16(9(20)13-8(10)19)6-2-4(18)5(3-17)21-6/h4-7,17-18H,2-3H2,1H3,(H,13,19,20)/t4-,5-,6-,7+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9169 kcal/mol

Physical Properties
Molecular Weight: 364.156 g/mol	logS: -1.47098	SlogP: 0.2163	Reactive groups: 1

Topological Properties
Globularity: 0.176927	Sterimol/B1: 3.67063	Sterimol/B2: 3.689	Sterimol/B3: 4.88294
Sterimol/B4: 6.13076	Sterimol/L: 12.1791

Surface and Volume Properties
Accessible surface: 484.016	Positive charged surface: 259.18	Negative charged surface: 224.836	Volume: 263.75
Hydrophobic surface: 155.145	Hydrophilic surface: 328.871

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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: no related molecules available.