MMsINC Database Search


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MMsINC code: MMs01665132

Type: Neutral
Formula: C₁₄H₁₂INO₂

SMILES:

Ic1cc(C(=O)NCc2ccccc2)c(O)cc1

InChI:

InChI=1/C14H12INO2/c15-11-6-7-13(17)12(8-11)14(18)16-9-10-4-2-1-3-5-10/h1-8,17H,9H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5174 kcal/mol

Physical Properties
Molecular Weight: 353.159 g/mol	logS: -3.92848	SlogP: 3.1932	Reactive groups: 0

Topological Properties
Globularity: 0.0721226	Sterimol/B1: 3.60865	Sterimol/B2: 3.71374	Sterimol/B3: 5.00103
Sterimol/B4: 5.46532	Sterimol/L: 14.3917

Surface and Volume Properties
Accessible surface: 509.315	Positive charged surface: 236.876	Negative charged surface: 272.439	Volume: 254.75
Hydrophobic surface: 425.331	Hydrophilic surface: 83.984

Pharmacophoric Properties
Hydrogen bond donors: 2	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.