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MMsINC code: MMs02505613

Type: Neutral
Formula: C₁₁H₁₃BrIN₅O₅

SMILES:

IC(Br)C(N=[N+]=[N-])C1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C11H13BrIN5O5/c12-9(13)8(16-17-14)4-2-18(11(22)15-10(4)21)7-1-5(20)6(3-19)23-7/h2,5-9,19-20H,1,3H2,(H,15,21,22)/t5-,6+,7+,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2855 kcal/mol

Physical Properties
Molecular Weight: 502.063 g/mol	logS: -3.2342	SlogP: 1.1451	Reactive groups: 1

Topological Properties
Globularity: 0.10394	Sterimol/B1: 2.73223	Sterimol/B2: 4.96047	Sterimol/B3: 5.17712
Sterimol/B4: 5.87468	Sterimol/L: 12.9763

Surface and Volume Properties
Accessible surface: 544.234	Positive charged surface: 251.276	Negative charged surface: 292.958	Volume: 303.375
Hydrophobic surface: 200.414	Hydrophilic surface: 343.82

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.