MMsINC Database Search


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MMsINC code: MMs00524430

Type: Neutral
Formula: C₁₈H₁₄F₂N₂O₃

SMILES:

Fc1cc2c(ncc(C(OCC)=O)c2Nc2ccccc2O)cc1F

InChI:

InChI=1/C18H14F2N2O3/c1-2-25-18(24)11-9-21-15-8-13(20)12(19)7-10(15)17(11)22-14-5-3-4-6-16(14)23/h3-9,23H,2H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.191 kcal/mol

Physical Properties
Molecular Weight: 344.317 g/mol	logS: -4.53069	SlogP: 4.1389	Reactive groups: 0

Topological Properties
Globularity: 0.142218	Sterimol/B1: 3.95072	Sterimol/B2: 4.19979	Sterimol/B3: 4.47937
Sterimol/B4: 8.1602	Sterimol/L: 14.7585

Surface and Volume Properties
Accessible surface: 557.562	Positive charged surface: 332.353	Negative charged surface: 222.422	Volume: 299
Hydrophobic surface: 438.69	Hydrophilic surface: 118.872

Pharmacophoric Properties
Hydrogen bond donors: 2	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.