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MMsINC code: MMs03416677

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)=21.1726 kcal/mol

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

Topological Properties
Globularity: 0.126225	Sterimol/B1: 2.37036	Sterimol/B2: 4.21243	Sterimol/B3: 4.34817
Sterimol/B4: 5.12764	Sterimol/L: 13.1564

Surface and Volume Properties
Accessible surface: 477.833	Positive charged surface: 241.698	Negative charged surface: 236.135	Volume: 245.75
Hydrophobic surface: 131.944	Hydrophilic surface: 345.889

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.