MMsINC Database Search


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MMsINC code: MMs02391356

Type: Ionized
Formula: C₇H₄I₂NO₃-

SMILES:

Ic1c(N)c(I)cc(C(=O)[O-])c1O

InChI:

InChI=1/C7H5I2NO3/c8-3-1-2(7(12)13)6(11)4(9)5(3)10/h1,11H,10H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8711 kcal/mol

Physical Properties
Molecular Weight: 403.921 g/mol	logS: -2.9567	SlogP: 0.5471	Reactive groups: 0

Topological Properties
Globularity: 1.55064e-08	Sterimol/B1: 2.35787	Sterimol/B2: 2.35814	Sterimol/B3: 3.88038
Sterimol/B4: 6.92995	Sterimol/L: 10.0852

Surface and Volume Properties
Accessible surface: 383.001	Positive charged surface: 99.1901	Negative charged surface: 283.811	Volume: 191.25
Hydrophobic surface: 236.277	Hydrophilic surface: 146.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02391355
NCID-ZINC04558890