MMsINC Database Search


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MMsINC code: MMs02260020

Type: Neutral
Formula: C₇H₆INO₂

SMILES:

Ic1ccc(NC(O)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.95169 kcal/mol

Physical Properties
Molecular Weight: 263.034 g/mol	logS: -2.24298	SlogP: 2.3811	Reactive groups: 0

Topological Properties
Globularity: 0.0187801	Sterimol/B1: 2.097	Sterimol/B2: 2.831	Sterimol/B3: 2.84713
Sterimol/B4: 4.83969	Sterimol/L: 12.6101

Surface and Volume Properties
Accessible surface: 359.496	Positive charged surface: 150.639	Negative charged surface: 208.856	Volume: 158.375
Hydrophobic surface: 239.901	Hydrophilic surface: 119.595

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.