MMsINC Database Search


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MMsINC code: MMs02896616

Type: Neutral
Formula: C₁₇H₁₄F₂N₂O₂

SMILES:

Fc1cc(F)ccc1-n1nc(-c2ccc(OC)cc2)c(c1)CO

InChI:

InChI=1/C17H14F2N2O2/c1-23-14-5-2-11(3-6-14)17-12(10-22)9-21(20-17)16-7-4-13(18)8-15(16)19/h2-9,22H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8861 kcal/mol

Physical Properties
Molecular Weight: 316.307 g/mol	logS: -4.34533	SlogP: 3.5848	Reactive groups: 0

Topological Properties
Globularity: 0.0193542	Sterimol/B1: 2.53996	Sterimol/B2: 3.2961	Sterimol/B3: 3.95564
Sterimol/B4: 6.6767	Sterimol/L: 17.7041

Surface and Volume Properties
Accessible surface: 542.144	Positive charged surface: 310.791	Negative charged surface: 231.353	Volume: 281.75
Hydrophobic surface: 444.505	Hydrophilic surface: 97.639

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.