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NCID-ZINC01721751

MMsINC code: MMs02346386

Type: Ionized
Formula: C₇H₅INO₂-

SMILES:

Ic1cccc(C(=O)[O-])c1N

InChI:

InChI=1/C7H6INO2/c8-5-3-1-2-4(6(5)9)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)=35.4444 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: 1.17674e-08	Sterimol/B1: 2.3579	Sterimol/B2: 2.3581	Sterimol/B3: 2.92507
Sterimol/B4: 6.69479	Sterimol/L: 9.39472

Surface and Volume Properties
Accessible surface: 336.719	Positive charged surface: 116.868	Negative charged surface: 219.851	Volume: 156
Hydrophobic surface: 217.211	Hydrophilic surface: 119.508

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:

MMs02346385
NCID-ZINC01721751