MMsINC Database Search


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MMsINC code: MMs00788570

Type: Neutral
Formula: C₂₀H₁₇F₂N₃O₂

SMILES:

FC(F)Oc1ccc(cc1OC)\C=C(/C#N)\c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C20H17F2N3O2/c1-11-6-15-16(7-12(11)2)25-19(24-15)14(10-23)8-13-4-5-17(27-20(21)22)18(9-13)26-3/h4-9,20H,1-3H3,(H,24,25)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.724 kcal/mol

Physical Properties
Molecular Weight: 369.371 g/mol	logS: -5.40311	SlogP: 5.27382	Reactive groups: 0

Topological Properties
Globularity: 0.114845	Sterimol/B1: 3.80496	Sterimol/B2: 4.66537	Sterimol/B3: 5.87583
Sterimol/B4: 7.9171	Sterimol/L: 15.0183

Surface and Volume Properties
Accessible surface: 596.487	Positive charged surface: 360.785	Negative charged surface: 235.703	Volume: 336.25
Hydrophobic surface: 416.126	Hydrophilic surface: 180.361

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.