MMsINC Database Search


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MMsINC code: MMs00186255

Type: Neutral
Formula: C₁₃H₈F₂INO

SMILES:

Ic1ccccc1C(=O)Nc1cc(F)c(F)cc1

InChI:

InChI=1/C13H8F2INO/c14-10-6-5-8(7-11(10)15)17-13(18)9-3-1-2-4-12(9)16/h1-7H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4547 kcal/mol

Physical Properties
Molecular Weight: 359.113 g/mol	logS: -4.93635	SlogP: 3.8217	Reactive groups: 0

Topological Properties
Globularity: 0.0192564	Sterimol/B1: 2.22716	Sterimol/B2: 2.46319	Sterimol/B3: 3.58676
Sterimol/B4: 6.78059	Sterimol/L: 14.519

Surface and Volume Properties
Accessible surface: 460.147	Positive charged surface: 182.045	Negative charged surface: 278.102	Volume: 236.25
Hydrophobic surface: 437.4	Hydrophilic surface: 22.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.