MMsINC Database Search


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MMsINC code: MMs03193314

Type: Neutral
Formula: C₁₃H₈F₂INO

SMILES:

Ic1cc(F)c(NC(=O)c2ccc(F)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5845 kcal/mol

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

Topological Properties
Globularity: 0.0141166	Sterimol/B1: 2.24028	Sterimol/B2: 2.47066	Sterimol/B3: 2.88547
Sterimol/B4: 5.28875	Sterimol/L: 16.3997

Surface and Volume Properties
Accessible surface: 468.889	Positive charged surface: 171.311	Negative charged surface: 297.578	Volume: 236.125
Hydrophobic surface: 435.095	Hydrophilic surface: 33.794

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.