MMsINC Database Search


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MMsINC code: MMs02113031

Type: Neutral
Formula: C₂₀H₁₂F₂N₂O₃

SMILES:

Fc1cc(F)ccc1C(Oc1nc(ccc1C#N)-c1cc(OC)ccc1)=O

InChI:

InChI=1/C20H12F2N2O3/c1-26-15-4-2-3-12(9-15)18-8-5-13(11-23)19(24-18)27-20(25)16-7-6-14(21)10-17(16)22/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.597 kcal/mol

Physical Properties
Molecular Weight: 366.323 g/mol	logS: -5.93851	SlogP: 4.12628	Reactive groups: 0

Topological Properties
Globularity: 0.00304975	Sterimol/B1: 2.32723	Sterimol/B2: 2.41679	Sterimol/B3: 2.54332
Sterimol/B4: 10.1837	Sterimol/L: 15.9779

Surface and Volume Properties
Accessible surface: 599.379	Positive charged surface: 316.193	Negative charged surface: 277.222	Volume: 318.125
Hydrophobic surface: 476.61	Hydrophilic surface: 122.769

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.