MMsINC Database Search


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MMsINC code: MMs02355041

Type: Neutral
Formula: C₇H₅BrINO₂

SMILES:

Ic1cc(C(O)=O)c(N)c(Br)c1

InChI:

InChI=1/C7H5BrINO2/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2H,10H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0232 kcal/mol

Physical Properties
Molecular Weight: 341.93 g/mol	logS: -3.15707	SlogP: 2.3341	Reactive groups: 0

Topological Properties
Globularity: 0.000703737	Sterimol/B1: 2.35755	Sterimol/B2: 2.35845	Sterimol/B3: 4.08923
Sterimol/B4: 6.27181	Sterimol/L: 9.96487

Surface and Volume Properties
Accessible surface: 383.433	Positive charged surface: 123.752	Negative charged surface: 259.681	Volume: 184.625
Hydrophobic surface: 256.803	Hydrophilic surface: 126.63

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02355042
NCID-ZINC01732277