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MMsINC code: MMs02479086

Type: Neutral
Formula: C₉H₁₂BrN₅O₅

SMILES:

BrC1C(N=[N+]=[N-])N(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C9H12BrN5O5/c10-6-7(13-14-11)15(9(19)12-8(6)18)5-1-3(17)4(2-16)20-5/h3-7,16-17H,1-2H2,(H,12,18,19)/t3-,4+,5-,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8247 kcal/mol

Physical Properties
Molecular Weight: 350.129 g/mol	logS: -1.14377	SlogP: -0.1738	Reactive groups: 1

Topological Properties
Globularity: 0.1565	Sterimol/B1: 2.70132	Sterimol/B2: 3.54359	Sterimol/B3: 4.23985
Sterimol/B4: 6.40642	Sterimol/L: 12.6444

Surface and Volume Properties
Accessible surface: 473.449	Positive charged surface: 248.218	Negative charged surface: 225.23	Volume: 245.125
Hydrophobic surface: 131.958	Hydrophilic surface: 341.491

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.