MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

ACROSORGANICS-ZINC04271976

MMsINC code: MMs00017736

Type: Ionized
Formula: C₇H₄I₂NO₂-

SMILES:

Ic1cc(I)cc(C(=O)[O-])c1N

InChI:

InChI=1/C7H5I2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0386 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.922 g/mol	logS: -3.31865	SlogP: 0.8415	Reactive groups: 0

Topological Properties
Globularity: 2.05722e-08	Sterimol/B1: 2.35788	Sterimol/B2: 2.35831	Sterimol/B3: 3.29332
Sterimol/B4: 7.2456	Sterimol/L: 10.8276

Surface and Volume Properties
Accessible surface: 381.398	Positive charged surface: 88.7867	Negative charged surface: 292.611	Volume: 186.875
Hydrophobic surface: 264.389	Hydrophilic surface: 117.009

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

search links for this molecule:

Parent related molecule:

MMs00017735
ACROSORGANICS-ZINC04271976