MMsINC Database Search


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MMsINC code: MMs01079002

Type: Ionized
Formula: C₇H₃INO₄-

SMILES:

Ic1cc(cc([N+](=O)[O-])c1)C(=O)[O-]

InChI:

InChI=1/C7H4INO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3358 kcal/mol

Physical Properties
Molecular Weight: 292.008 g/mol	logS: -3.39648	SlogP: 0.5629	Reactive groups: 0

Topological Properties
Globularity: 2.67724e-08	Sterimol/B1: 2.3578	Sterimol/B2: 2.3582	Sterimol/B3: 3.14275
Sterimol/B4: 7.23183	Sterimol/L: 10.741

Surface and Volume Properties
Accessible surface: 362.045	Positive charged surface: 73.3462	Negative charged surface: 288.699	Volume: 163.375
Hydrophobic surface: 191.129	Hydrophilic surface: 170.916

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01079001
CHEMSTAR-ZINC01672185