MMsINC Database Search


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MMsINC code: MMs02343677

Type: Neutral
Formula: C₇H₅BrINO₂

SMILES:

Ic1cc(Br)cc(C(O)=O)c1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8998 kcal/mol

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

Topological Properties
Globularity: 0.00070425	Sterimol/B1: 2.31989	Sterimol/B2: 2.39611	Sterimol/B3: 3.93616
Sterimol/B4: 6.40945	Sterimol/L: 10.1827

Surface and Volume Properties
Accessible surface: 381.739	Positive charged surface: 124.554	Negative charged surface: 257.186	Volume: 184.875
Hydrophobic surface: 255.858	Hydrophilic surface: 125.881

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

MMs02343678
NCID-ZINC01718296