MMsINC Database Search


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MMsINC code: MMs02130340

Type: Neutral
Formula: C₁₀H₆F₂INO

SMILES:

Ic1c(nc2c(cc(F)cc2F)c1O)C

InChI:

InChI=1/C10H6F2INO/c1-4-8(13)10(15)6-2-5(11)3-7(12)9(6)14-4/h2-3H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4556 kcal/mol

Physical Properties
Molecular Weight: 321.064 g/mol	logS: -3.50634	SlogP: 3.13162	Reactive groups: 0

Topological Properties
Globularity: 0.0168196	Sterimol/B1: 2.19752	Sterimol/B2: 2.51848	Sterimol/B3: 3.47339
Sterimol/B4: 5.63442	Sterimol/L: 11.5389

Surface and Volume Properties
Accessible surface: 395.388	Positive charged surface: 159.67	Negative charged surface: 230.126	Volume: 195.25
Hydrophobic surface: 343.364	Hydrophilic surface: 52.024

Pharmacophoric Properties
Hydrogen bond donors: 1	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.