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ACROSORGANICS-ZINC00032335

MMsINC code: MMs00002844

Type: Ionized
Formula: C₇H₅INO₂-

SMILES:

Ic1cc(C(=O)[O-])c(N)cc1

InChI:

InChI=1/C7H6INO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.341 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 262.026 g/mol	logS: -2.32713	SlogP: 0.2369	Reactive groups: 0

Topological Properties
Globularity: 1.99947e-08	Sterimol/B1: 2.35767	Sterimol/B2: 2.35833	Sterimol/B3: 3.14705
Sterimol/B4: 5.58402	Sterimol/L: 10.8478

Surface and Volume Properties
Accessible surface: 342.045	Positive charged surface: 119.826	Negative charged surface: 222.219	Volume: 156.375
Hydrophobic surface: 212.214	Hydrophilic surface: 129.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs00002843
ACROSORGANICS-ZINC00032335