MMsINC Database Search


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MMsINC code: MMs02104816

Type: Neutral
Formula: C₁₅H₈F₃IN₂O

SMILES:

Ic1ccc(Oc2nc(nc3c2cccc3)C(F)(F)F)cc1

InChI:

InChI=1/C15H8F3IN2O/c16-15(17,18)14-20-12-4-2-1-3-11(12)13(21-14)22-10-7-5-9(19)6-8-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0306 kcal/mol

Physical Properties
Molecular Weight: 416.14 g/mol	logS: -6.10828	SlogP: 5.357	Reactive groups: 0

Topological Properties
Globularity: 0.0799488	Sterimol/B1: 2.47736	Sterimol/B2: 3.46213	Sterimol/B3: 3.61954
Sterimol/B4: 7.52487	Sterimol/L: 15.9992

Surface and Volume Properties
Accessible surface: 532.547	Positive charged surface: 187.845	Negative charged surface: 339.166	Volume: 275.5
Hydrophobic surface: 397.425	Hydrophilic surface: 135.122

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.